Michel Caffarel

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: "mailto: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

TEACHING

SCIENTIFIC COMMUNITY INVOLVEMENT

PUBLICATIONS

QMC Reviews

• Quantum Monte Carlo in Chemistry 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

• Treatment of the Schroedinger Equation Through a Monte Carlo Method Based upon the Generalized Feynman-Kac Formula
  M. Caffarel and P. Claverie, J. Stat. Phys. vol. 43, 797 (1986)
• Development of a pure diffusion quantum Monte Carlo method using a full generalized Feynman-Kac formula. I. Formalism
  M. Caffarel and P. Claverie, J. Chem. Phys. vol. 88, 1088 (1988)
• Development of a pure diffusion quantum Monte Carlo method using a full generalized Feynman-Kac formula. II. Application to simple systems
  M. Caffarel and P. Claverie, J. Chem. Phys. vol. 88, 1100(1988)
• Comment on Feynman-Kac Path-Integral Calculation of the Ground-State Energies of Atoms
  M. Caffarel, D.M. Ceperley, and M.H. Kalos, Phys. Rev. Lett. vol. 71, 2159 (1993)
• Diffusion Monte Carlo Methods with a fixed number of walkers
  R. Assaraf, M. Caffarel, and A. Khelif, Phys. Rev. E. vol. 61, 4566 (2000)
• 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)

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

• Zero-variance principle for Monte Carlo algorithms
  R. Assaraf and M. Caffarel, Phys. Rev. Lett. vol. 83, 4682 (1999)
• Computing forces with quantum Monte Carlo
  R. Assaraf and M. Caffarel, J. Chem. Phys. vol. 113, 4028 (2000)
• Zero-Variance Zero-Bias Principle for Observables in quantum Monte Carlo: Application to Forces
  R. Assaraf and M. Caffarel J. Chem. Phys. vol. 119, 10536 (2003)
• 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)

Trial wavefunctions

• Quantum Monte Carlo calculations with multi-reference trial wave functions
  H.J. Flad, M. Caffarel, and A. Savin in Recent Advances in Quantum Monte Carlo Methods, ed. World Scientific Publishing (1997)
• Multi-Jastrow trial wavefunctions for electronic structure calculations with quantum Monte Carlo T. Bouabça, B. Braida, and M. Caffarel, J. Chem. Phys. 133, 044111 (2010).

Electron Pair Localization Function

• 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 126(3) 275, (2010).
• 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)

Maximum probability domains

• Maximum probability domains from quantum Monte Carlo calculations
  A. Scemama, M. Caffarel, A. Savin
  J. Comp. Chem., Vol. 28, pp. 442-454 (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)

QMC for vibrational levels

• Quantum Monte Carlo method for some model and realistic coupled anharmonic oscillators
  M. Caffarel, P. Claverie, C. Mijoule, J. Andzelm, and D.R. Salahub, J. Chem. Phys. vol. 90, 990 (1989)

Perturbation Theory with QMC. Applications to interaction energies and polarizabilities

• Quantum Monte Carlo-Perturbation Calculations of Interaction Energies
  M. Caffarel and O. Hess, Phys. Rev. A vol. 43, 2139 (1991)
• Computing Response Properties with Quantum Monte Carlo
  M. Caffarel and O. Hess in AIP Conference Proceedings No 239, Advances in Biomolecular Simulations Obernai, France 1991 pp. 20-32
• 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
  M. Caffarel, M. Rérat, and C. Pouchan, Phys. Rev. A vol.47, 3704 (1993)
• A quantum Monte Carlo perturbational study of the He-He interaction
  C. Huiszoon and M. Caffarel, J. Chem. Phys. vol. 104, 4621 (1996)

The sign problem

• Lanczos-type Algorithm for Quantum Monte Carlo Data
  M. Caffarel , F.X. Gadea, and D.M. Ceperley, Europhys. Lett. vol. 16 249 (1991)
• A Bayesian Analysis of Green's Function Monte Carlo Correlation Functions
  M. Caffarel and D.M. Ceperley, J. Chem. Phys. vol. 97, 8415 (1992)
• The Fermion Monte Carlo Revisited
  R. Assaraf, M. Caffarel, and A. Khelif, J. Phys. A : Math. Theor. vol. 40, 1181 (2007)

Nodal properties

• On the Nonconservation of the Number of Nodel Cells of Eigenfunctions
  M. Caffarel, X. Krokidis, and C. Mijoule, Europhys. Lett. vol. 20, 581 (1992)

Chemical applications

• 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 126(3) 275, (2010).
• 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 O4 molecule
  M. Caffarel, R. Hernandez-Lamoneda, A. Scemama, A. Ramirez-Solis, Phys. Rev. Lett., 99, 153001 (2007)
• Towards accurate all-electron quantum Monte Carlo calculations of transition metal systems: Spectroscopy of the copper atom
  M. Caffarel, J.P. Daudey, J.L. Heully, and A. Ramirez-Solis, J. Chem. Phys. vol.123, 094102 (2005)
• A quantum Monte Carlo study of the n ---->pi*(CO) transition in acrolein: Role of the nodal hypersurfaces
  T. Bouabça, M. Caffarel, N. Ben Amor, and D. Maynau, J. Chem. Phys. vol. 130, 114107 (2009)
• Structural and optical properties of a neutral Nickel bisdithiolene complex. Density Functional versus Ab initio methods
  F. Alary, J.-L. Heully, A. Scemama, B. Garreau-de-Bonneval, K.I. Chane-Ching, and M. Caffarel, to be published in Theoretical Chemistry Accounts (TCA), (2009)
• 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 126(3) 275, (2010).

Other publications

• Méthodes d'intégration fonctionnelle et méthodes stochastiques pour le traitement de problèmes quantiques. Application à la physique atomique et moléculaire
  M. Caffarel, Doctorat de l'Université Paris 6, 27 Mars 1987.
• Second-order exchange effects in intermolecular interactions. The water dimer
  O. Hess, M. Caffarel, C. Huiszoon, and P. Claverie, J. Chem. Phys. 92, 6049 (1990).