Difference between revisions of "Publications"
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== Our recent publications == | == Our recent publications == | ||
| − | # [http://localhost '''The lithium-thiophene interaction: a | + | # [http://localhost '''The lithium-thiophene interaction: a critical study using highly-correlated electronic structure approaches of quantum chemistry''']<br>M. Caffarel, A. Scemama, A. Ramirez-Solis, Theoretical Chemistry Accounts, ''submitted'' |
| − | # [http://arxiv1.library.cornell.edu/abs/0909.5012v1 '''IRPF90: a programming environment for high performance computing''']<br>A. Scemama | + | # [http://arxiv1.library.cornell.edu/abs/0909.5012v1 '''IRPF90: a programming environment for high performance computing''']<br>A. Scemama, arXiv:0909.5012v1 [cs.SE] (2009) |
| − | # [http://dx.doi.org/10.1021/jp902028g '''Bond breaking and bond making in tetraoxygen: analysis of the O2(X3Sigma(g)-) + O2(X3Sigma(g)-) <==> O4 reaction using the electron pair localization function''']<br>A. Scemama, M. Caffarel, A. Ramírez-Solís | + | # [http://dx.doi.org/10.1021/jp902028g '''Bond breaking and bond making in tetraoxygen: analysis of the O2(X3Sigma(g)-) + O2(X3Sigma(g)-) <==> O4 reaction using the electron pair localization function''']<br>A. Scemama, M. Caffarel, A. Ramírez-Solís, J. Phys. Chem. A 113(31) 9014–9021 (2009) |
| − | # [http://dx.doi.org/10.1103/PhysRevLett.99.153001 '''Multireference quantum Monte Carlo study of the O_4 molecule''']<br> M. Caffarel, R. Hernandez-Lamoneda, A. Scemama, A. Ramirez-Solis | + | # [http://dx.doi.org/10.1103/PhysRevLett.99.153001 '''Multireference quantum Monte Carlo study of the O_4 molecule''']<br> M. Caffarel, R. Hernandez-Lamoneda, A. Scemama, A. Ramirez-Solis, Phys. Rev. Lett., 99, 153001 (2007) |
| − | # [http://link.aps.org/abstract/PRE/v75/e035701 '''Improved Monte Carlo estimators for the one-body density''']<br> R. Assaraf, M. Caffarel, A. Scemama | + | # [http://link.aps.org/abstract/PRE/v75/e035701 '''Improved Monte Carlo estimators for the one-body density''']<br> R. Assaraf, M. Caffarel, A. Scemama, Phys. Rev. E. Rapid communications, Vol. 75, pp. 035701 (2007) |
| − | # [http://dx.doi.org/10.1002/jcc.20526 '''Maximum probability domains from quantum Monte Carlo calculations''']<br> A. Scemama, M. Caffarel, A. Savin | + | # [http://dx.doi.org/10.1002/jcc.20526 '''Maximum probability domains from quantum Monte Carlo calculations''']<br> A. Scemama, M. Caffarel, A. Savin, J. Comp. Chem., Vol. 28, pp. 442-454 (2006) |
| − | # '''A few aspects of QMC for molecules''' in "Mathematical and Numerical Aspects of Quantum Chemistry Problems" <br> M. Caffarel, R. Assaraf, A. Khelif, A. Scemama, A. Ramirez-Solis | + | # '''A few aspects of QMC for molecules''' in "Mathematical and Numerical Aspects of Quantum Chemistry Problems" <br> M. Caffarel, R. Assaraf, A. Khelif, A. Scemama, A. Ramirez-Solis, Mathematisches Forschunginstitut Oberwolfach, p.7 Report No. 47/2006 (2006). |
| − | # [http://dx.doi.org/10.1063/1.2354490 '''An efficient sampling algorithm for variational Monte Carlo''']<br> A. Scemama, T. Lelièvre, G. Stoltz, E. Cancès, M. Caffarel | + | # [http://dx.doi.org/10.1063/1.2354490 '''An efficient sampling algorithm for variational Monte Carlo''']<br> A. Scemama, T. Lelièvre, G. Stoltz, E. Cancès, M. Caffarel, J. Chem. Phys, Vol. 125, pp. 114105 (2006) |
| − | # [http://dx.doi.org/10.1142/S0219633605001581 '''Investigating the volume maximizing the probability of finding N electrons from variational Monte Carlo data''']<br> A. Scemama | + | # [http://dx.doi.org/10.1142/S0219633605001581 '''Investigating the volume maximizing the probability of finding N electrons from variational Monte Carlo data''']<br> A. Scemama, J. Theor. Comp. Chem., Vol. 4, No. 2 pp. 397-409 (2005) |
| − | # [http://dx.doi.org/10.1063/1.1765098 '''Electron pair localization function, a practical tool to visualize electron localization in molecules from quantum Monte Carlo data''']<br> A. Scemama, P. Chaquin, M. Caffarel | + | # [http://dx.doi.org/10.1063/1.1765098 '''Electron pair localization function, a practical tool to visualize electron localization in molecules from quantum Monte Carlo data''']<br> A. Scemama, P. Chaquin, M. Caffarel J. Chem. Phys., vol 121, pp. 1725-1735 (2004) |
== All QMC publications of the group by scientific activities == | == All QMC publications of the group by scientific activities == | ||
Revision as of 11:24, 26 October 2009
Contents
Our recent publications
- The lithium-thiophene interaction: a critical study using highly-correlated electronic structure approaches of quantum chemistry
M. Caffarel, A. Scemama, A. Ramirez-Solis, Theoretical Chemistry Accounts, submitted - IRPF90: a programming environment for high performance computing
A. Scemama, arXiv:0909.5012v1 [cs.SE] (2009) - Bond breaking and bond making in tetraoxygen: analysis of the O2(X3Sigma(g)-) + O2(X3Sigma(g)-) <==> O4 reaction using the electron pair localization function
A. Scemama, M. Caffarel, A. Ramírez-Solís, J. Phys. Chem. A 113(31) 9014–9021 (2009) - Multireference quantum Monte Carlo study of the O_4 molecule
M. Caffarel, R. Hernandez-Lamoneda, A. Scemama, A. Ramirez-Solis, Phys. Rev. Lett., 99, 153001 (2007) - Improved Monte Carlo estimators for the one-body density
R. Assaraf, M. Caffarel, A. Scemama, Phys. Rev. E. Rapid communications, Vol. 75, pp. 035701 (2007) - Maximum probability domains from quantum Monte Carlo calculations
A. Scemama, M. Caffarel, A. Savin, J. Comp. Chem., Vol. 28, pp. 442-454 (2006) - A few aspects of QMC for molecules in "Mathematical and Numerical Aspects of Quantum Chemistry Problems"
M. Caffarel, R. Assaraf, A. Khelif, A. Scemama, A. Ramirez-Solis, Mathematisches Forschunginstitut Oberwolfach, p.7 Report No. 47/2006 (2006). - An efficient sampling algorithm for variational Monte Carlo
A. Scemama, T. Lelièvre, G. Stoltz, E. Cancès, M. Caffarel, J. Chem. Phys, Vol. 125, pp. 114105 (2006) - Investigating the volume maximizing the probability of finding N electrons from variational Monte Carlo data
A. Scemama, J. Theor. Comp. Chem., Vol. 4, No. 2 pp. 397-409 (2005) - Electron pair localization function, a practical tool to visualize electron localization in molecules from quantum Monte Carlo data
A. Scemama, P. Chaquin, M. Caffarel J. Chem. Phys., vol 121, pp. 1725-1735 (2004)
All QMC publications of the group by scientific activities
Methodology
- Improved Monte Carlo estimators for the one-body density
R. Assaraf, M. Caffarel, A. Scemama
Phys. Rev. E. Rapid communications, Vol. 75, pp. 035701 (2007) - Maximum probability domains from quantum Monte Carlo calculations
A. Scemama, M. Caffarel, A. Savin
J. Comp. Chem., Vol. 28, pp. 442-454 (2006) - A few aspects of QMC for molecules in "Mathematical and Numerical Aspects of Quantum Chemistry Problems"
M. Caffarel, R. Assaraf, A. Khelif, A. Scemama, A. Ramirez-Solis
Mathematisches Forschunginstitut Oberwolfach, p.7 Report No. 47/2006 (2006). - An efficient sampling algorithm for variational Monte Carlo
A. Scemama, T. Lelièvre, G. Stoltz, E. Cancès, M. Caffarel
J. Chem. Phys, Vol. 125, pp. 114105 (2006) - Investigating the volume maximizing the probability of finding N electrons from variational Monte Carlo data
A. Scemama
J. Theor. Comp. Chem., Vol. 4, No. 2 pp. 397-409 (2005) - Electron pair localization function, a practical tool to visualize electron localization in molecules from quantum Monte Carlo data
A. Scemama, P. Chaquin, M. Caffarel
J. Chem. Phys., vol 121, pp. 1725-1735 (2004)
Forces
Zero Variance - Zero Bias
- Improved Monte Carlo estimators for the one-body density
R. Assaraf, M. Caffarel, A. Scemama
Phys. Rev. E. Rapid communications, Vol. 75, pp. 035701 (2007)
Electron Pair Localization Function
- The lithium-thiophene interaction: a multireference quantum Monte Carlo study of the bond energy and the Electron Pair Localization Function
M. Caffarel, A. Scemama, A. Ramirez-Solis
Theoretical Chemistry Accounts, submitted - Bond breaking and bond making in tetraoxygen: analysis of the O2(X3Sigma(g)-) + O2(X3Sigma(g)-) <==> O4 reaction using the electron pair localization function
A. Scemama, M. Caffarel, A. Ramírez-Solís
J. Phys. Chem. A 113(31) 9014–9021 (2009) - Electron pair localization function, a practical tool to visualize electron localization in molecules from quantum Monte Carlo data
A. Scemama, P. Chaquin, M. Caffarel
J. Chem. Phys., vol 121, pp. 1725-1735 (2004)
Vibration
Perturbation
Applications
- The lithium-thiophene interaction: a multireference quantum Monte Carlo study of the bond energy and the Electron Pair Localization Function
M. Caffarel, A. Scemama, A. Ramirez-Solis
Theoretical Chemistry Accounts, submitted - Bond breaking and bond making in tetraoxygen: analysis of the O2(X3Sigma(g)-) + O2(X3Sigma(g)-) <==> O4 reaction using the electron pair localization function
A. Scemama, M. Caffarel, A. Ramírez-Solís
J. Phys. Chem. A 113(31) 9014–9021 (2009) - Multireference quantum Monte Carlo study of the O_4 molecule
M. Caffarel, R. Hernandez-Lamoneda, A. Scemama, A. Ramirez-Solis
Phys. Rev. Lett., 99, 153001 (2007)
