Difference between revisions of "Michel Caffarel"

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<i>Phone:</i> +33 5 61 55 60 46 <br>
 
<i>Phone:</i> +33 5 61 55 60 46 <br>
 
<i>Fax:</i> +33 5 61 55 60 65 <br>
 
<i>Fax:</i> +33 5 61 55 60 65 <br>
<i>E-mail:</i> "mailto:caffarel@irsamc.ups-tlse.fr<br>
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<i>E-mail:</i> [mailto:caffarel@irsamc.ups-tlse.fr caffarel@irsamc.ups-tlse.fr] <br>
 
<i>Mail:</i>
 
<i>Mail:</i>
 
CNRS-Lab. de Chimie et Physique Quantiques<br>
 
CNRS-Lab. de Chimie et Physique Quantiques<br>
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31062 Toulouse Cedex (FRANCE)<br>
 
31062 Toulouse Cedex (FRANCE)<br>
 
<br>
 
<br>
<B>RESEARCH INTERESTS</B>
 
  
<B>TEACHING</B>
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<center><B>RESEARCH INTERESTS</B>
  
<B>SCIENTIFIC COMMUNITY INVOLVEMENT</B>
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Development of methods and applications for the N-body quantum problem in physics and chemistry.
  
<B>PUBLICATIONS</B>
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[http://qmcchem.ups-tlse.fr/files/caffarel/publications.html '''<FONT color ="black"> <B>PUBLICATION LIST </B> </FONT>''']
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[http://qmcchem.ups-tlse.fr/files/caffarel/conferences.html '''<FONT color ="black"> <B>CONFERENCES AND SEMINARS</B> </FONT>''']
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</center>
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 +
<B>PUBLICATIONS PER CATEGORY</B>
  
 
<B>Reviews </B>
 
<B>Reviews </B>
  
* [http://qmcchem.ups-tlse.fr/files/caffarel/qmc_eacm.pdf '''Quantum Monte Carlo in Chemistry'''] M. Caffarel, Encyclopedia of Applied and Computational Mathematics, ed. Bjorn Engquist, Springer (2011).
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* M. Caffarel, Encyclopedia of Applied and Computational Mathematics, ed. Bjorn Engquist, Springer (2011).
 
* [http://qmcchem.ups-tlse.fr/files/caffarel/barcelone_2007.pdf '''Fixed-Node Quantum Monte Carlo for Chemistry'''] M. Caffarel and A. Ramirez-Solis, in The proceedings of the 14th International Conference: "Recent Progress in Many-Body Theories", edited by Jordi Boronat, Gregory Astrakharchik, and Ferran Mazzanti, World Scientific (2008).
 
* [http://qmcchem.ups-tlse.fr/files/caffarel/barcelone_2007.pdf '''Fixed-Node Quantum Monte Carlo for Chemistry'''] M. Caffarel and A. Ramirez-Solis, in The proceedings of the 14th International Conference: "Recent Progress in Many-Body Theories", edited by Jordi Boronat, Gregory Astrakharchik, and Ferran Mazzanti, World Scientific (2008).
 
* [http://qmcchem.ups-tlse.fr/files/caffarel/Report_Caffarel.pdf '''A few aspects of QMC for molecules'''] M. Caffarel, R. Assaraf, A. Khelif, A. Scemama, A. Ramirez-Solis, in "Mathematical and Numerical Aspects of Quantum Chemistry Problems", Mathematisches Forschunginstitut Oberwolfach, p.7 Report No.47/2006 (2006).
 
* [http://qmcchem.ups-tlse.fr/files/caffarel/Report_Caffarel.pdf '''A few aspects of QMC for molecules'''] M. Caffarel, R. Assaraf, A. Khelif, A. Scemama, A. Ramirez-Solis, in "Mathematical and Numerical Aspects of Quantum Chemistry Problems", Mathematisches Forschunginstitut Oberwolfach, p.7 Report No.47/2006 (2006).
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* [http://localhost '''Diffusion Monte Carlo Methods with a fixed number of walkers''']<br> R. Assaraf, M. Caffarel, and A. Khelif, Phys. Rev. E. vol. 61, 4566 (2000)
 
* [http://localhost '''Diffusion Monte Carlo Methods with a fixed number of walkers''']<br> R. Assaraf, M. Caffarel, and A. Khelif, Phys. Rev. E. vol. 61, 4566 (2000)
 
* [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/10.1063/1.2354490 '''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)
 
  
 
<B> Zero-Variance Zero-Bias principle and its Applications (Forces) </B>
 
<B> Zero-Variance Zero-Bias principle and its Applications (Forces) </B>
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* [http://dx.doi.org/10.1063/1.456123'''Quantum Monte Carlo method for some model and realistic coupled anharmonic oscillators''']<br> M. Caffarel, P. Claverie, C. Mijoule, J. Andzelm, and D.R. Salahub, J. Chem. Phys. vol. 90, 990 (1989)
 
* [http://dx.doi.org/10.1063/1.456123'''Quantum Monte Carlo method for some model and realistic coupled anharmonic oscillators''']<br> M. Caffarel, P. Claverie, C. Mijoule, J. Andzelm, and D.R. Salahub, J. Chem. Phys. vol. 90, 990 (1989)
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<B> Implementation of large-scale QMC simulations </B>
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* [http://qmcchem.ups-tlse.fr/files/caffarel/jcc.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 submitted to J.Comp.Chem.
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* [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 press.
  
 
<B> Perturbation Theory with QMC. Applications to interaction energies and polarizabilities </B>
 
<B> Perturbation Theory with QMC. Applications to interaction energies and polarizabilities </B>
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* [http://dx.doi.org/10.1103/PhysRevA.47.3704 '''Evaluating Dynamic Multipole Polarizabilities and van Der Waals Dispersion Coefficients of two-electron Systems with a Quantum Monte Carlo Calculation: A Comparison with some ''Ab Initio'' Calculations''']<br> M. Caffarel, M. Rérat, and C. Pouchan, Phys. Rev. A vol.47, 3704 (1993)
 
* [http://dx.doi.org/10.1103/PhysRevA.47.3704 '''Evaluating Dynamic Multipole Polarizabilities and van Der Waals Dispersion Coefficients of two-electron Systems with a Quantum Monte Carlo Calculation: A Comparison with some ''Ab Initio'' Calculations''']<br> M. Caffarel, M. Rérat, and C. Pouchan, Phys. Rev. A vol.47, 3704 (1993)
 
* [http://dx.doi.org/10.1063/1.471209'''A quantum Monte Carlo perturbational study of the He-He interaction''']<br> C. Huiszoon and  M. Caffarel, J. Chem. Phys. vol. 104, 4621 (1996)
 
* [http://dx.doi.org/10.1063/1.471209'''A quantum Monte Carlo perturbational study of the He-He interaction''']<br> C. Huiszoon and  M. Caffarel, J. Chem. Phys. vol. 104, 4621 (1996)
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* [http://localhost '''Dynamic Polarizabilities andvvan der Waals Coefficients of the 2^1S and 2^3S MetastablevStates of Helium''']<br> M. Rérat, M. Caffarel, and C. Pouchan, Phys. Rev A vol. 48, 161 (1993).
  
 
<B> Perturbation Theory with SAPT </B>
 
<B> Perturbation Theory with SAPT </B>
  
 
* [http://localhost '''Second-order exchange effects in intermolecular interactions. The water dimer''']<br> O. Hess, M. Caffarel, C. Huiszoon, and P. Claverie, J. Chem. Phys. 92, 6049 (1990).
 
* [http://localhost '''Second-order exchange effects in intermolecular interactions. The water dimer''']<br> O. Hess, M. Caffarel, C. Huiszoon, and P. Claverie, J. Chem. Phys. 92, 6049 (1990).
* [http://localhost '''The water dimer. Comparison of results obtained by both
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* [http://localhost '''The water dimer. Comparison of results obtained by both <i> ab initio </i> supermolecule and SAPT methods. Derivation of simplified formulas''']<br> O. Hess, M. Caffarel, J. Langlet, J. Caillet, C. Huiszoon, and P. Claverie, in <i> Modeling of Molecular Structures and Properties Studies in Physical and Theoretical Chemistry</i>, Vol. 71, pp.323-335.
{\sl ab initio } supermolecule and SAPT methods. Derivation of simplified formulas''']<br> O. Hess, M. Caffarel, J. Langlet, J. Caillet, C. Huiszoon, and
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* [http://localhost '''A Perturbational Study of some Hydrogen-Bonded Dimers'''] <br> J. Langlet, J. Caillet, and M. Caffarel, J. Chem. Phys. vol. 103, 8043 (1995).
P. Claverie, in {\sl Modeling of Molecular Structures and Properties}
 
Studies in Physical and Theoretical Chemistry, Vol. 71, pp.323-335.
 
* [http://localhost '''A Perturbational Study of
 
some Hydrogen-Bonded Dimers''' J. Langlet, J. Caillet, and M. Caffarel, J. Chem. Phys. vol. 103, 8043 (1995)
 
  
<B> The sign problem </B>
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<B> The fermion sign problem </B>
  
 
* [http://localhost '''Lanczos-type Algorithm for Quantum Monte Carlo Data''']<br> M. Caffarel , F.X. Gadea, and D.M. Ceperley, Europhys. Lett. vol. 16 249 (1991)
 
* [http://localhost '''Lanczos-type Algorithm for Quantum Monte Carlo Data''']<br> M. Caffarel , F.X. Gadea, and D.M. Ceperley, Europhys. Lett. vol. 16 249 (1991)
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* [http://localhost '''The Fermion Monte Carlo Revisited''']<br> R. Assaraf, M. Caffarel, and A. Khelif, J. Phys. A : Math. Theor. vol. 40, 1181 (2007)
 
* [http://localhost '''The Fermion Monte Carlo Revisited''']<br> R. Assaraf, M. Caffarel, and A. Khelif, J. Phys. A : Math. Theor. vol. 40, 1181 (2007)
  
<B> Nodal properties </B>
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<B> Nodal properties of wavefunctions </B>
  
 
* [http://localhost '''On the Nonconservation of the Number of Nodel Cells of Eigenfunctions''']<br> M. Caffarel, X. Krokidis, and C. Mijoule, Europhys. Lett. vol. 20, 581 (1992)
 
* [http://localhost '''On the Nonconservation of the Number of Nodel Cells of Eigenfunctions''']<br> M. Caffarel, X. Krokidis, and C. Mijoule, Europhys. Lett. vol. 20, 581 (1992)
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<B> Theoretical condensed-matter physics (Hubbard and Heisenberg models) </B>
 
<B> Theoretical condensed-matter physics (Hubbard and Heisenberg models) </B>
  
(12) W. Krauth, M. Caffarel and J.P. Bouchaud, "Gutzwiller
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* [http://localhost '''Gutzwiller Wave Function for a Model of Strongly Interacting Bosons'''] <br> W. Krauth, M. Caffarel and J.P. Bouchaud, Phys. Rev B vol. 45, 3137 (1992).
Wave Function for a Model of Strongly Interacting Bosons",
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* [http://localhost '''Exact Diagonalization Approach to Correlated Fermions in Infinite Dimensions: Mott Transition and Superconductivity Model'''] <br> M. Caffarel and W. Krauth, Phys. Rev. Lett. vol.72, 1545 (1994)
Phys. Rev B {\bf 45}, 3137 (1992).\\
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* [http://localhost '''Exact Diagonalization Approach for the infinite D Hubbard Model'''] <br> M. Caffarel and W. Krauth, 7 pages, cond-mat/9306057, extended version of first part of previous paper.
\\
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* [http://localhost '''Superconductivity in the Two-Band Hubbard Model in Infinite D: an Exact Diagonalization Study'''] <br> W. Krauth and M. Caffarel, 7 pages, cond-mat/9306056, extended version of second part of the previous paper.
(16) M. R\'erat, M. Caffarel, and C. Pouchan, "Dynamic Polarizabilities and
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* [http://localhost '''Monte Carlo Calculation of the Spin-stiffness of the two-dimensional Heisenberg Model'''] <br> M. Caffarel, P. Azaria, B. Delamotte, and D. Mouhanna, Europhys. Lett. vol. 26, 493 (1994)
van der Waals Coefficients of the $2^1S$ and $2^3S$ Metastable
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* [http://localhost '''One-dimensional pair-hopping and attractive Hubbard models: A comparative study''']<br> M. van den Bossche and M. Caffarel, Phys. Rev. B vol. 54, 17414 (1996)
States of Helium", Phys. Rev A {\bf 48}, 161 (1993).\\
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* [http://localhost '''Hubbard model on d-dimensional hypercubes: Exact solution for the two-electron case''']<br>  M. Caffarel and R. Mosseri, Phys. Rev. B {\bf }, 12651 (1998).
\\
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* [http://localhost '''Hubbard model on hypercubes''']<br> R. Assaraf, M. Caffarel, and R. Mosseri, Physica B p.259-261, 787 (1999)
(18) M. Caffarel and W. Krauth, "Exact Diagonalization Approach to
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* [http://localhost '''Metal-insulator transition in the one-dimensional SU(N) Hubbard model''']<br>  R. Assaraf, P. Azaria, M. Caffarel, and P. Lecheminant, Phys. Rev. B vol. 60, 2299 (1999)
Correlated Fermions in Infinite Dimensions: Mott Transition and
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* [http://localhost '''Spin-stiffness and topological defects in two-dimensional frustrated spin systems''']<br> M. Caffarel, P. Azaria, B. Delamotte, and D. Mouhanna, Phys. Rev. B vol. 64, 014412 (2001)
Superconductivity" Model", Phys. Rev. Lett. {\bf 72}, 1545 (1994)\\
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* [http://localhost '''Block-diagonalization of Pairing Hamiltonians using spin-transpositions'''] <br> J. Szeftel and M. Caffarel, J. Phys. A : Math.Gen. vol. 37 623 (2004)
\\
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* [http://localhost '''Dynamical Symmetry Enlargement versus Spin-Charge Decoupling in the one-dimensional SU(4) Hubbard Model''']<br>  R. Assaraf, P. Azaria, E. Boulat, M. Caffarel, and P. Lecheminant, Phys. Rev. Lett. vol. 93, 016407 (2004)
(19) M. Caffarel and W. Krauth, ``Exact Diagonalization Approach for the
+
 
infinite D Hubbard Model'', 7 pages, cond-mat/9306057,
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<B> Quantum aesthetics  </B>
version \'etendue du papier (18) (premi\`ere partie)\\
+
 
\\
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* [http://qmcchem.ups-tlse.fr/files/caffarel/grospapier_esthetique_quantique.pdf '''L’esthétique quantique : un regard croisé Arts et Sciences''']<br> M. Martinez et M. Caffarel in Science, Fables and Chimera: Strange Encounters, edited by Laurence Roussillon- Constanty and Philippe Murillo, Cambridge, Cambridge Scholars Publishing, 2012. Actes du Colloque International "Science, fables et chimères: croisements" Toulouse,10-11 Juin 2011.
(20) M. Caffarel and W. Krauth, ``Superconductivity in the Two-Band Hubbard
 
Model in Infinite D: an Exact Diagonalization Study'', 7 pages,
 
cond-mat/9306056, version \'etendue du papier (18) (deuxi\`eme partie)\\
 
\\
 
(21) M. Caffarel, P. Azaria, B. Delamotte, and D. Mouhanna, "Monte Carlo
 
Calculation of the Spin-stiffness of the two-dimensional Heisenberg Model",
 
Europhys. Lett. {\bf 26}, 493 (1994)\\
 
\\
 
\\
 
(24) M. van den Bossche and M. Caffarel,
 
"One-dimensional pair-hopping and attractive
 
Hubbard models: A comparative study", Phys. Rev. B {\bf 54}, 17414 (1996)\\
 
\\
 
(26) M. Caffarel and R. Mosseri,
 
"Hubbard model on d-dimensional hypercubes: Exact solution for the
 
two-electron case", Phys. Rev. B {\bf }, 12651 (1998)\\
 
\\
 
(27) R. Assaraf, M. Caffarel, and R. Mosseri,
 
"Hubbard model on hypercubes", Physica B {\bf 259-261}, 787 (1999).\\
 
\\
 
(28) R. Assaraf, P. Azaria, M. Caffarel, and P. Lecheminant, ``
 
Metal-insulator transition in the one-dimensional SU(N) Hubbard model'',
 
Phys. Rev. B {\bf 60}, 2299 (1999).\\
 
\\
 
(33) M. Caffarel, P. Azaria, B. Delamotte, and D. Mouhanna,
 
``Spin-stiffness and topological defects in two-dimensional frustrated
 
spin systems'', Phys. Rev. B {\bf 64}, 014412 (2001).\\
 
\\
 
(35) J. Szeftel and M. Caffarel, ``Block-diagonalization of Pairing
 
Hamiltonians using spin-transpositions'', J. Phys. A : Math.Gen. {\bf 37} 623 (2004)\\
 
\\
 
(36) R. Assaraf, P. Azaria, E. Boulat, M. Caffarel, and
 
P. Lecheminant ``Dynamical Symmetry Enlargement versus Spin-Charge Decoupling
 
in the one-dimensional SU(4) Hubbard Model'', Phys. Rev. Lett. {\bf 93} 016407 (2004)\\
 
  
 +
* [http://qmcchem.ups-tlse.fr/files/caffarel/martinez_caffarel_aesthetics.pdf '''Quantum aesthetics: When quantum theory stimulates the artistic and scientific imagination. A critical assessment''']<br> M. Martinez et M. Caffarel[http://qmcchem.ups-tlse.fr/files/caffarel/martinez_caffarel_esthetique.pdf '''french version'''] [http://qmcchem.ups-tlse.fr/files/caffarel/esthetique_quantique_roumain.pdf '''romanian version''']
  
 
<B> Other publications </B>
 
<B> Other publications </B>
  
 
* [http://qmcchem.ups-tlse.fr/files/caffarel/Obernai.pdf'''Méthodes d'intégration fonctionnelle et méthodes stochastiques pour le traitement de problèmes quantiques. Application à la physique atomique et moléculaire''']<br> M. Caffarel, Doctorat de l'Université Paris 6, 27 Mars 1987.
 
* [http://qmcchem.ups-tlse.fr/files/caffarel/Obernai.pdf'''Méthodes d'intégration fonctionnelle et méthodes stochastiques pour le traitement de problèmes quantiques. Application à la physique atomique et moléculaire''']<br> M. Caffarel, Doctorat de l'Université Paris 6, 27 Mars 1987.

Latest revision as of 16:19, 30 January 2015

Photo dumas.jpg

Directeur de Recherches au Centre National de la Recherche Scientifique (CNRS)
Lab. de Chimie et Physique Quantiques "(LCPQ)
Université Paul Sabatier " (UPS) and University of Toulouse (UT)
Phone: +33 5 61 55 60 46
Fax: +33 5 61 55 60 65
E-mail: caffarel@irsamc.ups-tlse.fr
Mail: CNRS-Lab. de Chimie et Physique Quantiques
IRSAMC Université Paul Sabatier, 118 route de Narbonne
31062 Toulouse Cedex (FRANCE)

RESEARCH INTERESTS

Development of methods and applications for the N-body quantum problem in physics and chemistry.

PUBLICATION LIST

CONFERENCES AND SEMINARS

PUBLICATIONS PER CATEGORY

Reviews

  • M. Caffarel, Encyclopedia of Applied and Computational Mathematics, ed. Bjorn Engquist, Springer (2011).
  • Fixed-Node Quantum Monte Carlo for Chemistry M. Caffarel and A. Ramirez-Solis, in The proceedings of the 14th International Conference: "Recent Progress in Many-Body Theories", edited by Jordi Boronat, Gregory Astrakharchik, and Ferran Mazzanti, World Scientific (2008).
  • A few aspects of QMC for molecules M. Caffarel, R. Assaraf, A. Khelif, A. Scemama, A. Ramirez-Solis, in "Mathematical and Numerical Aspects of Quantum Chemistry Problems", Mathematisches Forschunginstitut Oberwolfach, p.7 Report No.47/2006 (2006).
  • A pedagogical introduction to quantum Monte Carlo
    M. Caffarel, R. Assaraf in Mathematical models and methods for ab initio Quantum Chemistry in Lecture Notes in Chemistry, eds. M. Defranceschi and C.Le Bris, Springer p.45 (2000)
  • Stochastic methods in quantum mechanics
    M. Caffarel in Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules (Kluwer Academic Publishers, 1989), pp.85-105.

Methodology: General Aspects

Zero-Variance Zero-Bias principle and its Applications (Forces)

Trial wavefunctions

Electron Pair Localization Function

Maximum probability domains

QMC for vibrational levels

Implementation of large-scale QMC simulations

Perturbation Theory with QMC. Applications to interaction energies and polarizabilities

Perturbation Theory with SAPT

The fermion sign problem

Nodal properties of wavefunctions

Chemical applications

Theoretical condensed-matter physics (Hubbard and Heisenberg models)

Quantum aesthetics

  • L’esthétique quantique : un regard croisé Arts et Sciences
    M. Martinez et M. Caffarel in Science, Fables and Chimera: Strange Encounters, edited by Laurence Roussillon- Constanty and Philippe Murillo, Cambridge, Cambridge Scholars Publishing, 2012. Actes du Colloque International "Science, fables et chimères: croisements" Toulouse,10-11 Juin 2011.

Other publications