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)