http://qmcchem.ups-tlse.fr/index.php?action=history&feed=atom&title=Publications
Publications - Revision history
2026-05-14T18:35:59Z
Revision history for this page on the wiki
MediaWiki 1.33.0
http://qmcchem.ups-tlse.fr/index.php?title=Publications&diff=1867&oldid=prev
Caffarel: /* Our recent publications */
2016-10-11T18:41:24Z
<p><span dir="auto"><span class="autocomment">Our recent publications</span></span></p>
<table class="diff diff-contentalign-left" data-mw="interface">
<col class="diff-marker" />
<col class="diff-content" />
<col class="diff-marker" />
<col class="diff-content" />
<tr class="diff-title" lang="en">
<td colspan="2" style="background-color: #fff; color: #222; text-align: center;">← Older revision</td>
<td colspan="2" style="background-color: #fff; color: #222; text-align: center;">Revision as of 18:41, 11 October 2016</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l4" >Line 4:</td>
<td colspan="2" class="diff-lineno">Line 4:</td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/jcp_water_2016.pdf ''' Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule '''] M. Caffarel, T. Applencourt, E. Giner, and A. Scemama J. Chem. Phys. 144, 151103 (2016).</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/jcp_water_2016.pdf ''' Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule '''] M. Caffarel, T. Applencourt, E. Giner, and A. Scemama J. Chem. Phys. 144, 151103 (2016).</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/AFST_2015.pdf'''Talking Across Fields: A Physicist's Presentation of some Mathematical Aspects of Quantum Monte Carlo Methods'''] Michel Caffarel Annales de la Faculté des Sciences de Toulouse, 24 p.940 (2015).</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/AFST_2015.pdf'''Talking Across Fields: A Physicist's Presentation of some Mathematical Aspects of Quantum Monte Carlo Methods'''] Michel Caffarel Annales de la Faculté des Sciences de Toulouse, 24 p.940 (2015).</div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"></del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;">75. Srimanta Pakhira, Benjamin S. Lengeling, Olayinka Olatunji-Ojo, Michel Caffarel,</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;">Michael Frenklach, William A. Lester Jr.</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"><a href="http://qmcchem.ups-tlse.fr/files/caffarel/QMC_CH+Acrolein.pdf"> </del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;">Quantum Monte Carlo Study of the Reactions of CH with Acrolein</a></del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;">J. Phys. Chem A. <b>119(18)</b> pp.4214-23 (2015).</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"><br></del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/QMC_CH+Acrolein.pdf ''' Quantum Monte Carlo Study of the Reactions of CH with Acrolein '''] Srimanta Pakhira, Benjamin S. Lengeling, Olayinka Olatunji-Ojo, Michel Caffarel, Michael Frenklach, William A. Lester Jr. J. Phys. Chem A. 119(18)pp.4214-23 (2015).</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/QMC_CH+Acrolein.pdf ''' Quantum Monte Carlo Study of the Reactions of CH with Acrolein '''] Srimanta Pakhira, Benjamin S. Lengeling, Olayinka Olatunji-Ojo, Michel Caffarel, Michael Frenklach, William A. Lester Jr. J. Phys. Chem A. 119(18)pp.4214-23 (2015).</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/F2_2015.pdf ''' Fixed-Node Diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions '''] E. Giner, A. Scemama, and M. Caffarel J. Chem. Phys. 142, 044115 (2015).</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/F2_2015.pdf ''' Fixed-Node Diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions '''] E. Giner, A. Scemama, and M. Caffarel J. Chem. Phys. 142, 044115 (2015).</div></td></tr>
</table>
Caffarel
http://qmcchem.ups-tlse.fr/index.php?title=Publications&diff=1866&oldid=prev
Caffarel: /* Our recent publications */
2016-10-11T18:40:56Z
<p><span dir="auto"><span class="autocomment">Our recent publications</span></span></p>
<table class="diff diff-contentalign-left" data-mw="interface">
<col class="diff-marker" />
<col class="diff-content" />
<col class="diff-marker" />
<col class="diff-content" />
<tr class="diff-title" lang="en">
<td colspan="2" style="background-color: #fff; color: #222; text-align: center;">← Older revision</td>
<td colspan="2" style="background-color: #fff; color: #222; text-align: center;">Revision as of 18:40, 11 October 2016</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l2" >Line 2:</td>
<td colspan="2" class="diff-lineno">Line 2:</td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/paci.pdf ''' Using CIPSI nodes in diffusion Monte Carlo '''] Michel Caffarel, Thomas Applencourt, Emmanuel Giner, and Anthony Scemama, arXiv:1607.06742v2 [physics.chem-ph] (2016).</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/paci.pdf ''' Using CIPSI nodes in diffusion Monte Carlo '''] Michel Caffarel, Thomas Applencourt, Emmanuel Giner, and Anthony Scemama, arXiv:1607.06742v2 [physics.chem-ph] (2016).</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/jcc_multidets_2016.pdf ''' Quantum Monte Carlo with very large multideterminant wavefunctions '''] A. Scemama, T. Applencourt, E. Giner, and M. Caffarel J. Comput. Chem. 37, 1866-1875 (2016).</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/jcc_multidets_2016.pdf ''' Quantum Monte Carlo with very large multideterminant wavefunctions '''] A. Scemama, T. Applencourt, E. Giner, and M. Caffarel J. Comput. Chem. 37, 1866-1875 (2016).</div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/jcp_water_2016.pdf '''Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule ''' M. Caffarel, T. Applencourt, E. Giner, and A. Scemama J. Chem. Phys. 144, 151103 (2016).</div></td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/jcp_water_2016.pdf ''' Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule '''<ins class="diffchange diffchange-inline">] </ins>M. Caffarel, T. Applencourt, E. Giner, and A. Scemama J. Chem. Phys. 144, 151103 (2016<ins class="diffchange diffchange-inline">).</ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline">* [http://qmcchem.ups-tlse.fr/files/caffarel/AFST_2015.pdf'''Talking Across Fields: A Physicist's Presentation of some Mathematical Aspects of Quantum Monte Carlo Methods'''] Michel Caffarel Annales de la Faculté des Sciences de Toulouse, 24 p.940 (2015</ins>).</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/<del class="diffchange diffchange-inline">cipsi1</del>.pdf ''' Quantum Monte Carlo Study of the Reactions of CH with Acrolein '''] Srimanta Pakhira, Benjamin S. Lengeling, Olayinka Olatunji-Ojo, Michel Caffarel, Michael Frenklach, William A. Lester Jr.<del class="diffchange diffchange-inline">, to appear in the Journal of Physical Chemistry</del>.</div></td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline">75. Srimanta Pakhira, Benjamin S. Lengeling, Olayinka Olatunji-Ojo, Michel Caffarel,</ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline">Michael Frenklach, William A. Lester Jr.</ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline"><a href="http://qmcchem.ups-tlse.fr/files/caffarel/QMC_CH+Acrolein.pdf"> </ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline">Quantum Monte Carlo Study of the Reactions of CH with Acrolein</a></ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline">J. Phys. Chem A. <b>119(18)</b> pp.4214-23 (2015).</ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline"><br></ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/<ins class="diffchange diffchange-inline">QMC_CH+Acrolein</ins>.pdf ''' Quantum Monte Carlo Study of the Reactions of CH with Acrolein '''] Srimanta Pakhira, Benjamin S. Lengeling, Olayinka Olatunji-Ojo, Michel Caffarel, Michael Frenklach, William A. Lester Jr. <ins class="diffchange diffchange-inline">J. Phys. Chem A. 119(18)pp.4214-23 (2015)</ins>.</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/F2_2015.pdf ''' Fixed-Node Diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions '''] E. Giner, A. Scemama, and M. Caffarel J. Chem. Phys. 142, 044115 (2015).</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/F2_2015.pdf ''' Fixed-Node Diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions '''] E. Giner, A. Scemama, and M. Caffarel J. Chem. Phys. 142, 044115 (2015).</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/F2_2014.pdf ''' Fixed-Node Diffusion Monte Carlo potential energy curve of the fluorine molecule F2... '''] (extended version, 2014).</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/F2_2014.pdf ''' Fixed-Node Diffusion Monte Carlo potential energy curve of the fluorine molecule F2... '''] (extended version, 2014).</div></td></tr>
</table>
Caffarel
http://qmcchem.ups-tlse.fr/index.php?title=Publications&diff=1865&oldid=prev
Caffarel: /* Our recent publications */
2016-10-11T18:34:36Z
<p><span dir="auto"><span class="autocomment">Our recent publications</span></span></p>
<table class="diff diff-contentalign-left" data-mw="interface">
<col class="diff-marker" />
<col class="diff-content" />
<col class="diff-marker" />
<col class="diff-content" />
<tr class="diff-title" lang="en">
<td colspan="2" style="background-color: #fff; color: #222; text-align: center;">← Older revision</td>
<td colspan="2" style="background-color: #fff; color: #222; text-align: center;">Revision as of 18:34, 11 October 2016</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1" >Line 1:</td>
<td colspan="2" class="diff-lineno">Line 1:</td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Our recent publications == </div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Our recent publications == </div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/<del class="diffchange diffchange-inline">1510</del>.<del class="diffchange diffchange-inline">00730v2</del>.pdf ''' Quantum Monte Carlo with very large multideterminant wavefunctions '''] A. Scemama, T. Applencourt, E. Giner, and M. Caffarel <del class="diffchange diffchange-inline">preprint </del>(<del class="diffchange diffchange-inline">2015</del>)<del class="diffchange diffchange-inline">, </del>http://<del class="diffchange diffchange-inline">arxiv</del>.<del class="diffchange diffchange-inline">org</del>/<del class="diffchange diffchange-inline">abs</del>/<del class="diffchange diffchange-inline">1510</del>.<del class="diffchange diffchange-inline">00730</del>.</div></td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/<ins class="diffchange diffchange-inline">paci</ins>.<ins class="diffchange diffchange-inline">pdf ''' Using CIPSI nodes in diffusion Monte Carlo '''] Michel Caffarel, Thomas Applencourt, Emmanuel Giner, and Anthony Scemama, arXiv:1607.06742v2 [physics.chem-ph] (2016).</ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline">* [http://qmcchem.ups-tlse.fr/files/caffarel/jcc_multidets_2016</ins>.pdf ''' Quantum Monte Carlo with very large multideterminant wavefunctions '''] A. Scemama, T. Applencourt, E. Giner, and M. Caffarel <ins class="diffchange diffchange-inline">J. Comput. Chem. 37, 1866-1875 </ins>(<ins class="diffchange diffchange-inline">2016</ins>)<ins class="diffchange diffchange-inline">.</ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline">* [</ins>http://<ins class="diffchange diffchange-inline">qmcchem</ins>.<ins class="diffchange diffchange-inline">ups-tlse.fr/files</ins>/<ins class="diffchange diffchange-inline">caffarel</ins>/<ins class="diffchange diffchange-inline">jcp_water_2016</ins>.<ins class="diffchange diffchange-inline">pdf '''Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule ''' M. Caffarel, T. Applencourt, E. Giner, and A. Scemama J. Chem. Phys. 144, 151103 (2016)</ins>.</div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> </div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/cipsi1.pdf ''' Quantum Monte Carlo Study of the Reactions of CH with Acrolein '''] Srimanta Pakhira, Benjamin S. Lengeling, Olayinka Olatunji-Ojo, Michel Caffarel, Michael Frenklach, William A. Lester Jr., to appear in the Journal of Physical Chemistry.</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/cipsi1.pdf ''' Quantum Monte Carlo Study of the Reactions of CH with Acrolein '''] Srimanta Pakhira, Benjamin S. Lengeling, Olayinka Olatunji-Ojo, Michel Caffarel, Michael Frenklach, William A. Lester Jr., to appear in the Journal of Physical Chemistry.</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/F2_2015.pdf ''' Fixed-Node Diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions '''] E. Giner, A. Scemama, and M. Caffarel J. Chem. Phys. 142, 044115 (2015).</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/F2_2015.pdf ''' Fixed-Node Diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions '''] E. Giner, A. Scemama, and M. Caffarel J. Chem. Phys. 142, 044115 (2015).</div></td></tr>
</table>
Caffarel
http://qmcchem.ups-tlse.fr/index.php?title=Publications&diff=1863&oldid=prev
Caffarel: /* Our recent publications */
2015-12-18T06:03:50Z
<p><span dir="auto"><span class="autocomment">Our recent publications</span></span></p>
<table class="diff diff-contentalign-left" data-mw="interface">
<col class="diff-marker" />
<col class="diff-content" />
<col class="diff-marker" />
<col class="diff-content" />
<tr class="diff-title" lang="en">
<td colspan="2" style="background-color: #fff; color: #222; text-align: center;">← Older revision</td>
<td colspan="2" style="background-color: #fff; color: #222; text-align: center;">Revision as of 06:03, 18 December 2015</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1" >Line 1:</td>
<td colspan="2" class="diff-lineno">Line 1:</td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Our recent publications == </div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Our recent publications == </div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/<del class="diffchange diffchange-inline">multi_dets</del>.pdf ''' Quantum Monte Carlo with very large multideterminant wavefunctions '''] A. Scemama, T. Applencourt, E. Giner, and M. Caffarel preprint (2015), http://arxiv.org/abs/1510.00730.</div></td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/<ins class="diffchange diffchange-inline">1510.00730v2</ins>.pdf ''' Quantum Monte Carlo with very large multideterminant wavefunctions '''] A. Scemama, T. Applencourt, E. Giner, and M. Caffarel preprint (2015), http://arxiv.org/abs/1510.00730.</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/cipsi1.pdf ''' Quantum Monte Carlo Study of the Reactions of CH with Acrolein '''] Srimanta Pakhira, Benjamin S. Lengeling, Olayinka Olatunji-Ojo, Michel Caffarel, Michael Frenklach, William A. Lester Jr., to appear in the Journal of Physical Chemistry.</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/cipsi1.pdf ''' Quantum Monte Carlo Study of the Reactions of CH with Acrolein '''] Srimanta Pakhira, Benjamin S. Lengeling, Olayinka Olatunji-Ojo, Michel Caffarel, Michael Frenklach, William A. Lester Jr., to appear in the Journal of Physical Chemistry.</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/F2_2015.pdf ''' Fixed-Node Diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions '''] E. Giner, A. Scemama, and M. Caffarel J. Chem. Phys. 142, 044115 (2015).</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/F2_2015.pdf ''' Fixed-Node Diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions '''] E. Giner, A. Scemama, and M. Caffarel J. Chem. Phys. 142, 044115 (2015).</div></td></tr>
</table>
Caffarel
http://qmcchem.ups-tlse.fr/index.php?title=Publications&diff=1862&oldid=prev
Caffarel: /* Our recent publications */
2015-10-12T14:16:41Z
<p><span dir="auto"><span class="autocomment">Our recent publications</span></span></p>
<table class="diff diff-contentalign-left" data-mw="interface">
<col class="diff-marker" />
<col class="diff-content" />
<col class="diff-marker" />
<col class="diff-content" />
<tr class="diff-title" lang="en">
<td colspan="2" style="background-color: #fff; color: #222; text-align: center;">← Older revision</td>
<td colspan="2" style="background-color: #fff; color: #222; text-align: center;">Revision as of 14:16, 12 October 2015</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1" >Line 1:</td>
<td colspan="2" class="diff-lineno">Line 1:</td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Our recent publications == </div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Our recent publications == </div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">* [http://qmcchem.ups-tlse.fr/files/caffarel/multi_dets.pdf ''' Quantum Monte Carlo with very large multideterminant wavefunctions '''] A. Scemama, T. Applencourt, E. Giner, and M. Caffarel preprint (2015), http://arxiv.org/abs/1510.00730.</ins></div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/cipsi1.pdf ''' Quantum Monte Carlo Study of the Reactions of CH with Acrolein '''] Srimanta Pakhira, Benjamin S. Lengeling, Olayinka Olatunji-Ojo, Michel Caffarel, Michael Frenklach, William A. Lester Jr., to appear in the Journal of Physical Chemistry.</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/cipsi1.pdf ''' Quantum Monte Carlo Study of the Reactions of CH with Acrolein '''] Srimanta Pakhira, Benjamin S. Lengeling, Olayinka Olatunji-Ojo, Michel Caffarel, Michael Frenklach, William A. Lester Jr., to appear in the Journal of Physical Chemistry.</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/F2_2015.pdf ''' Fixed-Node Diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions '''] E. Giner, A. Scemama, and M. Caffarel J. Chem. Phys. 142, 044115 (2015).</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/F2_2015.pdf ''' Fixed-Node Diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions '''] E. Giner, A. Scemama, and M. Caffarel J. Chem. Phys. 142, 044115 (2015).</div></td></tr>
</table>
Caffarel
http://qmcchem.ups-tlse.fr/index.php?title=Publications&diff=1856&oldid=prev
Caffarel: /* Our recent publications */
2015-04-28T16:07:56Z
<p><span dir="auto"><span class="autocomment">Our recent publications</span></span></p>
<table class="diff diff-contentalign-left" data-mw="interface">
<col class="diff-marker" />
<col class="diff-content" />
<col class="diff-marker" />
<col class="diff-content" />
<tr class="diff-title" lang="en">
<td colspan="2" style="background-color: #fff; color: #222; text-align: center;">← Older revision</td>
<td colspan="2" style="background-color: #fff; color: #222; text-align: center;">Revision as of 16:07, 28 April 2015</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l4" >Line 4:</td>
<td colspan="2" class="diff-lineno">Line 4:</td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/F2_2014.pdf ''' Fixed-Node Diffusion Monte Carlo potential energy curve of the fluorine molecule F2... '''] (extended version, 2014).</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/F2_2014.pdf ''' Fixed-Node Diffusion Monte Carlo potential energy curve of the fluorine molecule F2... '''] (extended version, 2014).</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/3d_QMC_2014.pdf ''' Accurate non-relativistic ground-state energies of 3d-transition metal atoms '''] A. Scemama, T. Applencourt, E. Giner, and M. Caffarel J. Chem. Phys. 142, 244110 (2014).</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/3d_QMC_2014.pdf ''' Accurate non-relativistic ground-state energies of 3d-transition metal atoms '''] A. Scemama, T. Applencourt, E. Giner, and M. Caffarel J. Chem. Phys. 142, 244110 (2014).</div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">* [http://qmcchem.ups-tlse.fr/files/caffarel/PhD_Giner.pdf ''' Configuration Interaction and QMC: The best of both worlds '''] E. Giner, PhD thesis, University of Toulouse (October 20, 2014).</ins></div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/CuCl2_2014.pdf ''' Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree-Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule '''] Michel Caffarel, Emmanuel Giner, Anthony Scemama, and Alejandro Ramírez-Solís J. Chem. Theory Comput. 10(12), 5286-5296 (2014).</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/CuCl2_2014.pdf ''' Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree-Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule '''] Michel Caffarel, Emmanuel Giner, Anthony Scemama, and Alejandro Ramírez-Solís J. Chem. Theory Comput. 10(12), 5286-5296 (2014).</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/68b.pdf ''' Simulations in chemistry: the Quantum Monte Carlo methods '''] Michel Caffarel et Anthony Scemama, HPC Magazine, April (2014)</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/68b.pdf ''' Simulations in chemistry: the Quantum Monte Carlo methods '''] Michel Caffarel et Anthony Scemama, HPC Magazine, April (2014)</div></td></tr>
</table>
Caffarel
http://qmcchem.ups-tlse.fr/index.php?title=Publications&diff=1855&oldid=prev
Caffarel at 16:00, 28 April 2015
2015-04-28T16:00:39Z
<p></p>
<table class="diff diff-contentalign-left" data-mw="interface">
<col class="diff-marker" />
<col class="diff-content" />
<col class="diff-marker" />
<col class="diff-content" />
<tr class="diff-title" lang="en">
<td colspan="2" style="background-color: #fff; color: #222; text-align: center;">← Older revision</td>
<td colspan="2" style="background-color: #fff; color: #222; text-align: center;">Revision as of 16:00, 28 April 2015</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l2" >Line 2:</td>
<td colspan="2" class="diff-lineno">Line 2:</td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/cipsi1.pdf ''' Quantum Monte Carlo Study of the Reactions of CH with Acrolein '''] Srimanta Pakhira, Benjamin S. Lengeling, Olayinka Olatunji-Ojo, Michel Caffarel, Michael Frenklach, William A. Lester Jr., to appear in the Journal of Physical Chemistry.</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/cipsi1.pdf ''' Quantum Monte Carlo Study of the Reactions of CH with Acrolein '''] Srimanta Pakhira, Benjamin S. Lengeling, Olayinka Olatunji-Ojo, Michel Caffarel, Michael Frenklach, William A. Lester Jr., to appear in the Journal of Physical Chemistry.</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/F2_2015.pdf ''' Fixed-Node Diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions '''] E. Giner, A. Scemama, and M. Caffarel J. Chem. Phys. 142, 044115 (2015).</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/F2_2015.pdf ''' Fixed-Node Diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions '''] E. Giner, A. Scemama, and M. Caffarel J. Chem. Phys. 142, 044115 (2015).</div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">* [http://qmcchem.ups-tlse.fr/files/caffarel/F2_2014.pdf ''' Fixed-Node Diffusion Monte Carlo potential energy curve of the fluorine molecule F2... '''] (extended version, 2014).</ins></div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/3d_QMC_2014.pdf ''' Accurate non-relativistic ground-state energies of 3d-transition metal atoms '''] A. Scemama, T. Applencourt, E. Giner, and M. Caffarel J. Chem. Phys. 142, 244110 (2014).</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/3d_QMC_2014.pdf ''' Accurate non-relativistic ground-state energies of 3d-transition metal atoms '''] A. Scemama, T. Applencourt, E. Giner, and M. Caffarel J. Chem. Phys. 142, 244110 (2014).</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/CuCl2_2014.pdf ''' Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree-Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule '''] Michel Caffarel, Emmanuel Giner, Anthony Scemama, and Alejandro Ramírez-Solís J. Chem. Theory Comput. 10(12), 5286-5296 (2014).</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/CuCl2_2014.pdf ''' Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree-Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule '''] Michel Caffarel, Emmanuel Giner, Anthony Scemama, and Alejandro Ramírez-Solís J. Chem. Theory Comput. 10(12), 5286-5296 (2014).</div></td></tr>
</table>
Caffarel
http://qmcchem.ups-tlse.fr/index.php?title=Publications&diff=1854&oldid=prev
Caffarel: /* Our recent publications */
2015-04-27T20:24:19Z
<p><span dir="auto"><span class="autocomment">Our recent publications</span></span></p>
<table class="diff diff-contentalign-left" data-mw="interface">
<col class="diff-marker" />
<col class="diff-content" />
<col class="diff-marker" />
<col class="diff-content" />
<tr class="diff-title" lang="en">
<td colspan="2" style="background-color: #fff; color: #222; text-align: center;">← Older revision</td>
<td colspan="2" style="background-color: #fff; color: #222; text-align: center;">Revision as of 20:24, 27 April 2015</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l5" >Line 5:</td>
<td colspan="2" class="diff-lineno">Line 5:</td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/CuCl2_2014.pdf ''' Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree-Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule '''] Michel Caffarel, Emmanuel Giner, Anthony Scemama, and Alejandro Ramírez-Solís J. Chem. Theory Comput. 10(12), 5286-5296 (2014).</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/CuCl2_2014.pdf ''' Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree-Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule '''] Michel Caffarel, Emmanuel Giner, Anthony Scemama, and Alejandro Ramírez-Solís J. Chem. Theory Comput. 10(12), 5286-5296 (2014).</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/68b.pdf ''' Simulations in chemistry: the Quantum Monte Carlo methods '''] Michel Caffarel et Anthony Scemama, HPC Magazine, April (2014)</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/68b.pdf ''' Simulations in chemistry: the Quantum Monte Carlo methods '''] Michel Caffarel et Anthony Scemama, HPC Magazine, April (2014)</div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/<del class="diffchange diffchange-inline">cipsi1</del>.pdf '''Using perturbatively selected configuration interaction in quantum Monte Carlo calculations'''] E. Giner, A. Scemama, and M. Caffarel, Can. J. Chem. 91(9), 879-885 (2013)</div></td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/<ins class="diffchange diffchange-inline">Canadian_2013</ins>.pdf '''Using perturbatively selected configuration interaction in quantum Monte Carlo calculations'''] E. Giner, A. Scemama, and M. Caffarel, Can. J. Chem. 91(9), 879-885 (2013)</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/jcc1.pdf '''Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond'''] A. Scemama, M. Caffarel, E. Oseret, and W. Jalby J. Comp. Chem. 34, p.938-951 (2013)</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/jcc1.pdf '''Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond'''] A. Scemama, M. Caffarel, E. Oseret, and W. Jalby J. Comp. Chem. 34, p.938-951 (2013)</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/larecherche.pdf '''Les supercalculateurs décryptent la chimie du vivant'''] M. Caffarel and A. Scemama in La Recherche "Les supercalculateurs relèvent le défi" Novembre 2012.</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/larecherche.pdf '''Les supercalculateurs décryptent la chimie du vivant'''] M. Caffarel and A. Scemama in La Recherche "Les supercalculateurs relèvent le défi" Novembre 2012.</div></td></tr>
</table>
Caffarel
http://qmcchem.ups-tlse.fr/index.php?title=Publications&diff=1853&oldid=prev
Caffarel: /* Our recent publications */
2015-04-27T20:21:24Z
<p><span dir="auto"><span class="autocomment">Our recent publications</span></span></p>
<table class="diff diff-contentalign-left" data-mw="interface">
<col class="diff-marker" />
<col class="diff-content" />
<col class="diff-marker" />
<col class="diff-content" />
<tr class="diff-title" lang="en">
<td colspan="2" style="background-color: #fff; color: #222; text-align: center;">← Older revision</td>
<td colspan="2" style="background-color: #fff; color: #222; text-align: center;">Revision as of 20:21, 27 April 2015</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1" >Line 1:</td>
<td colspan="2" class="diff-lineno">Line 1:</td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Our recent publications == </div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Our recent publications == </div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/cipsi1.pdf '''Using perturbatively selected configuration interaction in quantum Monte Carlo calculations'''] E. Giner, A. Scemama, and M. Caffarel, <del class="diffchange diffchange-inline">to appear in </del>Can. J. Chem.</div></td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline">* [http://qmcchem.ups-tlse.fr/files/caffarel/cipsi1.pdf ''' Quantum Monte Carlo Study of the Reactions of CH with Acrolein '''] Srimanta Pakhira, Benjamin S. Lengeling, Olayinka Olatunji-Ojo, Michel Caffarel, Michael Frenklach, William A. Lester Jr., to appear in the Journal of Physical Chemistry.</ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline">* [http://qmcchem.ups-tlse.fr/files/caffarel/F2_2015.pdf ''' Fixed-Node Diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions '''] E. Giner, A. Scemama, and M. Caffarel J. Chem. Phys. 142, 044115 (2015).</ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline">* [http://qmcchem.ups-tlse.fr/files/caffarel/3d_QMC_2014.pdf ''' Accurate non-relativistic ground-state energies of 3d-transition metal atoms '''] A. Scemama, T. Applencourt, E. Giner, and M. Caffarel J. Chem. Phys. 142, 244110 (2014).</ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline">* [http://qmcchem.ups-tlse.fr/files/caffarel/CuCl2_2014.pdf ''' Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree-Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule '''] Michel Caffarel, Emmanuel Giner, Anthony Scemama, and Alejandro Ramírez-Solís J. Chem. Theory Comput. 10(12), 5286-5296 (2014).</ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline">* [http://qmcchem.ups-tlse.fr/files/caffarel/68b.pdf ''' Simulations in chemistry: the Quantum Monte Carlo methods '''] Michel Caffarel et Anthony Scemama, HPC Magazine, April (2014)</ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/cipsi1.pdf '''Using perturbatively selected configuration interaction in quantum Monte Carlo calculations'''] E. Giner, A. Scemama, and M. Caffarel, Can. J. Chem. <ins class="diffchange diffchange-inline">91(9), 879-885 (2013)</ins></div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/jcc1.pdf '''Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond'''] A. Scemama, M. Caffarel, E. Oseret, and W. Jalby J. Comp. Chem. 34, p.938-951 (2013)</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/jcc1.pdf '''Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond'''] A. Scemama, M. Caffarel, E. Oseret, and W. Jalby J. Comp. Chem. 34, p.938-951 (2013)</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/larecherche.pdf '''Les supercalculateurs décryptent la chimie du vivant'''] M. Caffarel and A. Scemama in La Recherche "Les supercalculateurs relèvent le défi" Novembre 2012.</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/larecherche.pdf '''Les supercalculateurs décryptent la chimie du vivant'''] M. Caffarel and A. Scemama in La Recherche "Les supercalculateurs relèvent le défi" Novembre 2012.</div></td></tr>
</table>
Caffarel
http://qmcchem.ups-tlse.fr/index.php?title=Publications&diff=1816&oldid=prev
Caffarel: /* Our recent publications */
2013-04-23T13:56:59Z
<p><span dir="auto"><span class="autocomment">Our recent publications</span></span></p>
<table class="diff diff-contentalign-left" data-mw="interface">
<col class="diff-marker" />
<col class="diff-content" />
<col class="diff-marker" />
<col class="diff-content" />
<tr class="diff-title" lang="en">
<td colspan="2" style="background-color: #fff; color: #222; text-align: center;">← Older revision</td>
<td colspan="2" style="background-color: #fff; color: #222; text-align: center;">Revision as of 13:56, 23 April 2013</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l3" >Line 3:</td>
<td colspan="2" class="diff-lineno">Line 3:</td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/jcc1.pdf '''Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond'''] A. Scemama, M. Caffarel, E. Oseret, and W. Jalby J. Comp. Chem. 34, p.938-951 (2013)</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/jcc1.pdf '''Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond'''] A. Scemama, M. Caffarel, E. Oseret, and W. Jalby J. Comp. Chem. 34, p.938-951 (2013)</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/larecherche.pdf '''Les supercalculateurs décryptent la chimie du vivant'''] M. Caffarel and A. Scemama in La Recherche "Les supercalculateurs relèvent le défi" Novembre 2012.</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/larecherche.pdf '''Les supercalculateurs décryptent la chimie du vivant'''] M. Caffarel and A. Scemama in La Recherche "Les supercalculateurs relèvent le défi" Novembre 2012.</div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/kobe.pdf '''QMC=Chem: a quantum Monte Carlo program for large-scale simulations in chemistry at the petascale level and beyond'''] A. Scemama, M. Caffarel, E. Oseret and W. Jalby VECPAR 2012 in <del class="diffchange diffchange-inline">press</del>.</div></td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/kobe.pdf '''QMC=Chem: a quantum Monte Carlo program for large-scale simulations in chemistry at the petascale level and beyond'''] A. Scemama, M. Caffarel, E. Oseret and W. Jalby <ins class="diffchange diffchange-inline">Proceedings of the 10th International Meeting on High-Performance Computing for Computational Science (</ins>VECPAR 2012<ins class="diffchange diffchange-inline">) Lecture Notes </ins>in <ins class="diffchange diffchange-inline">Computer Science (Springer) to appear in Vol</ins>. <ins class="diffchange diffchange-inline">7851</ins></div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/qmc_eacm.pdf '''Quantum Monte Carlo Methods in Chemistry'''] M. Caffarel, Encyclopedia of Applied and Computational Mathematics, ed. Bjorn Engquist, Springer in press (2012).</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://qmcchem.ups-tlse.fr/files/caffarel/qmc_eacm.pdf '''Quantum Monte Carlo Methods in Chemistry'''] M. Caffarel, Encyclopedia of Applied and Computational Mathematics, ed. Bjorn Engquist, Springer in press (2012).</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://dx.doi.org/10.1063/1.3635403 '''On the stability of Be3: A benchmark complete active space self-consistent field + averaged quadratic coupled cluster study''']J. I. Amaro-Estrada, A. Scemama, M. Caffarel, and A. Ramírez-Solís, J. Chem. Phys. 135, 104311 (2011).</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* [http://dx.doi.org/10.1063/1.3635403 '''On the stability of Be3: A benchmark complete active space self-consistent field + averaged quadratic coupled cluster study''']J. I. Amaro-Estrada, A. Scemama, M. Caffarel, and A. Ramírez-Solís, J. Chem. Phys. 135, 104311 (2011).</div></td></tr>
</table>
Caffarel