Michel Caffarel

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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)






  • 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

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

Trial wavefunctions

Electron Pair Localization Function

Maximum probability domains

QMC for vibrational levels

Perturbation Theory with QMC. Applications to interaction energies and polarizabilities

Perturbation Theory with SAPT

{\sl ab initio } supermolecule and SAPT methods. Derivation of simplified formulas]
O. Hess, M. Caffarel, J. Langlet, J. Caillet, C. Huiszoon, and
P. Claverie, in {\sl Modeling of Molecular Structures and Properties} Studies in Physical and Theoretical Chemistry, Vol. 71, pp.323-335.

some Hydrogen-Bonded Dimers J. Langlet, J. Caillet, and M. Caffarel, J. Chem. Phys. vol. 103, 8043 (1995)

The sign problem

Nodal properties

Chemical applications

Theoretical condensed-matter physics (Hubbard and Heisenberg models)

(12) W. Krauth, M. Caffarel and J.P. Bouchaud, "Gutzwiller Wave Function for a Model of Strongly Interacting Bosons", Phys. Rev B {\bf 45}, 3137 (1992).\\ \\ (16) M. R\'erat, M. Caffarel, and C. Pouchan, "Dynamic Polarizabilities and van der Waals Coefficients of the $2^1S$ and $2^3S$ Metastable States of Helium", Phys. Rev A {\bf 48}, 161 (1993).\\ \\ (18) M. Caffarel and W. Krauth, "Exact Diagonalization Approach to Correlated Fermions in Infinite Dimensions: Mott Transition and Superconductivity" Model", Phys. Rev. Lett. {\bf 72}, 1545 (1994)\\ \\ (19) M. Caffarel and W. Krauth, ``Exact Diagonalization Approach for the infinite D Hubbard Model, 7 pages, cond-mat/9306057, version \'etendue du papier (18) (premi\`ere partie)\\ \\ (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)\\

Other publications