All Stories

  1. On the mathematical foundations of diffusion Monte Carlo

    Article • Journal of Mathematical Physics, January 2025, American Institute of Physics

    Michel Caffarel

  2. Evaluating two-electron-repulsion integrals over arbitrary orbitals using zero variance Monte Carlo: Application to full configuration interaction calculations with Slater-type orbitals

    Article • The Journal of Chemical Physics, August 2019, American Institute of Physics

    Michel Caffarel

  3. Selected configuration interaction dressed by perturbation

    Article • The Journal of Chemical Physics, August 2018, American Institute of Physics

    Michel Caffarel

  4. Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes

    Article • The Journal of Chemical Physics, July 2018, American Institute of Physics

    Michel Caffarel

  5. Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory

    Article • The Journal of Chemical Physics, July 2017, American Institute of Physics

    Michel Caffarel

  6. Quantum Monte Carlo with very large multideterminant wavefunctions

    Article • Journal of Computational Chemistry, June 2016, Wiley

    Michel Caffarel

  7. Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule

    Article • The Journal of Chemical Physics, April 2016, American Institute of Physics

    Michel Caffarel

  8. A Quantum Monte Carlo Study of the Reactions of CH with Acrolein

    Article • The Journal of Physical Chemistry A, April 2015, American Chemical Society (ACS)

    Michel Caffarel

  9. Scientists discuss about the application of topological methods to chemistry

    Article • Computational and Theoretical Chemistry, February 2015, Elsevier

    Prof. Piero Macchi, Professor Vladimir G Tsirelson, Professor Paul Popelier, Dr Carlo Gatti, Professor Ramon Carbó-Dorca, Professor Ángel Martín Pendás, Michel Caffarel, Prof. Dr. Miquel Solà

  10. Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions

    Article • The Journal of Chemical Physics, January 2015, American Institute of Physics

    Michel Caffarel

  11. Quantum Monte Carlo Methods in Chemistry

    Article • January 2015, Springer Science + Business Media

    Michel Caffarel

  12. Talking Across Fields: A Physicist’s Presentation of some Mathematical Aspects of Quantum Monte Carlo Methods

    Article • Annales de la faculté des sciences de Toulouse Mathématiques, January 2015, Cellule MathDoc/CEDRAM

    Michel Caffarel

  13. Accurate nonrelativistic ground-state energies of 3d transition metal atoms

    Article • The Journal of Chemical Physics, December 2014, American Institute of Physics

    Michel Caffarel

  14. Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree–Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule

    Article • Journal of Chemical Theory and Computation, November 2014, American Chemical Society (ACS)

    Michel Caffarel

  15. Improving nodal structures of trial wave function with deterministic selected CI

    Article • Canadian Journal of Chemistry, September 2013, Canadian Science Publishing

    Michel Caffarel, Emmanuel Giner

  16. Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond

    Article • Journal of Computational Chemistry, January 2013, Wiley

    Michel Caffarel

  17. QMC=Chem: A Quantum Monte Carlo Program for Large-Scale Simulations in Chemistry at the Petascale Level and beyond

    Article • January 2013, Springer Science + Business Media

    Michel Caffarel

  18. Large-Scale Quantum Monte Carlo Electronic Structure Calculations on the EGEE Grid

    Article • December 2011, Springer Science + Business Media

    Michel Caffarel

  19. Quantum Monte Carlo Calculations of Electronic Excitation Energies: The Case of the Singlet n→π∗ (CO) Transition in Acrolein

    Article • September 2011, Springer Science + Business Media

    Michel Caffarel

  20. On the stability of Be3: A benchmark complete active space self-consistent field + averaged quadratic coupled cluster study

    Article • The Journal of Chemical Physics, September 2011, American Institute of Physics

    Michel Caffarel

  21. Chaotic versus Nonchaotic Stochastic Dynamics in Monte Carlo Simulations: A Route for Accurate Energy Differences inN-Body Systems

    Article • Physical Review Letters, April 2011, American Physical Society (APS)

    Michel Caffarel

  22. Electron Pair Localization Function (EPLF) for Density Functional Theory and ab Initio Wave Function-Based Methods: A New Tool for Chemical Interpretation

    Article • Journal of Chemical Theory and Computation, March 2011, American Chemical Society (ACS)

    Professor Jean-Philip Piquemal, Michel Caffarel

  23. Quantum Monte Carlo with Jastrow-valence-bond wave functions

    Article • The Journal of Chemical Physics, February 2011, American Institute of Physics

    Michel Caffarel

  24. Spin-driven activation of dioxygen in various metalloenzymes and their inspired models

    Article • Journal of Computational Chemistry, November 2010, Wiley

    Professor Jean-Philip Piquemal, Michel Caffarel

  25. Multi-Jastrow trial wavefunctions for electronic structure calculations with quantum Monte Carlo

    Article • The Journal of Chemical Physics, July 2010, American Institute of Physics

    Michel Caffarel

  26. Structural and optical properties of a neutral Nickel bisdithiolene complex: density functional versus ab initio methods

    Article • Theoretical Chemistry Accounts, December 2009, Springer Science + Business Media

    Michel Caffarel

  27. The lithium–thiophene interaction: a critical study using highly correlated electronic structure approaches of quantum chemistry

    Article • Theoretical Chemistry Accounts, December 2009, Springer Science + Business Media

    Michel Caffarel

  28. Systemic systematic functional grammar and the study of Meaning

    Article • December 2009, Oxford University Press (OUP)

    Michel Caffarel, Alice Caffarel

  29. Bond Breaking and Bond Making in Tetraoxygen: Analysis of the O2(X3Σg−) + O2(X3Σg−) ⇆ O4Reaction Using the Electron Pair Localization Function

    Article • The Journal of Physical Chemistry A, August 2009, American Chemical Society (ACS)

    Michel Caffarel

  30. A study of the fixed-node error in quantum Monte Carlo calculations of electronic transitions: The case of the singlet n→π∗ (CO) transition of the acrolein

    Article • The Journal of Chemical Physics, March 2009, American Institute of Physics

    Michel Caffarel

  31. FIXED-NODE QUANTUM MONTE CARLO FOR CHEMISTRY

    Article • June 2008, World Scientific Pub Co Pte Lt

    Michel Caffarel

  32. Multireference Quantum Monte Carlo Study of theO4Molecule

    Article • Physical Review Letters, October 2007, American Physical Society (APS)

    Michel Caffarel

  33. Improved Monte Carlo estimators for the one-body density

    Article • Physical Review E, March 2007, American Physical Society (APS)

    Michel Caffarel

  34. The fermion Monte Carlo revisited

    Article • Journal of Physics A Mathematical and Theoretical, January 2007, Institute of Physics Publishing

    Michel Caffarel

  35. An efficient sampling algorithm for variational Monte Carlo

    Article • The Journal of Chemical Physics, September 2006, American Institute of Physics

    Michel Caffarel

  36. Maximum probability domains from Quantum Monte Carlo calculations

    Article • Journal of Computational Chemistry, January 2006, Wiley

    Michel Caffarel

  37. Towards accurate all-electron quantum Monte Carlo calculations of transition-metal systems: Spectroscopy of the copper atom

    Article • The Journal of Chemical Physics, September 2005, American Institute of Physics

    Michel Caffarel

  38. Electron pair localization function: A practical tool to visualize electron localization in molecules from quantum Monte Carlo data

    Article • The Journal of Chemical Physics, July 2004, American Institute of Physics

    Michel Caffarel

  39. Dynamical Symmetry Enlargement versus Spin-Charge Decoupling in the One-Dimensional SU(4) Hubbard Model

    Article • Physical Review Letters, July 2004, American Physical Society (APS)

    Michel Caffarel

  40. Block-diagonalization of pairing Hamiltonians using spin transpositions

    Article • Journal of Physics A General Physics, January 2004, Institute of Physics Publishing

    Michel Caffarel

  41. Zero-variance zero-bias principle for observables in quantum Monte Carlo: Application to forces

    Article • The Journal of Chemical Physics, November 2003, American Institute of Physics

    Michel Caffarel

  42. Spin stiffness and topological defects in two-dimensional frustrated spin systems

    Article • June 2001, American Physical Society (APS)

    Michel Caffarel

  43. Computing forces with quantum Monte Carlo

    Article • The Journal of Chemical Physics, September 2000, American Institute of Physics

    Michel Caffarel

  44. Diffusion Monte Carlo methods with a fixed number of walkers

    Article • April 2000, American Physical Society (APS)

    Michel Caffarel

  45. A pedagogical introduction to Quantum Monte-Carlo

    Article • January 2000, Springer Science + Business Media

    Michel Caffarel

  46. Zero-Variance Principle for Monte Carlo Algorithms

    Article • Physical Review Letters, December 1999, American Physical Society (APS)

    Michel Caffarel

  47. Metal-insulator transition in the one-dimensionalSU(N)Hubbard model

    Article • July 1999, American Physical Society (APS)

    Michel Caffarel

  48. Hubbard model on hypercubes

    Article • Physica B Condensed Matter, January 1999, Elsevier

    Michel Caffarel

  49. Hubbard model ond−dimensional hypercubes: Exact solution for the two-electron case

    Article • May 1998, American Physical Society (APS)

    Michel Caffarel

  50. Quantum Monte Carlo Calculations with Multi-Reference Trial Wave Functions

    Article • May 1997, World Scientific Pub Co Pte Lt

    Michel Caffarel

  51. One-dimensional pair hopping and attractive Hubbard models: A comparative study

    Article • December 1996, American Physical Society (APS)

    Michel Caffarel

  52. A quantum Monte Carlo perturbational study of the He–He interaction

    Article • The Journal of Chemical Physics, March 1996, American Institute of Physics

    Michel Caffarel

  53. A perturbational study of some hydrogen‐bonded dimers

    Article • The Journal of Chemical Physics, November 1995, American Institute of Physics

    Michel Caffarel

  54. Monte Carlo Calculation of the Spin Stiffness of the Two-Dimensional Heisenberg Model

    Article • EPL (Europhysics Letters), June 1994, Institute of Physics Publishing

    Michel Caffarel

  55. Exact diagonalization approach to correlated fermions in infinite dimensions: Mott transition and superconductivity

    Article • Physical Review Letters, March 1994, American Physical Society (APS)

    Michel Caffarel

  56. Comment on ‘‘Feynman-Kac path-integral calculation of the ground-state energies of atoms’’

    Article • Physical Review Letters, September 1993, American Physical Society (APS)

    Michel Caffarel

  57. Dynamic polarizabilities and van der Waals coefficients of the 21Sand 23Smetastable states of helium

    Article • Physical Review A, July 1993, American Physical Society (APS)

    Michel Caffarel

  58. Evaluating dynamic multipole polarizabilities and van der Waals dispersion coefficients of two-electron systems with a quantum Monte Carlo calculation: A comparison with someab initiocalculations

    Article • Physical Review A, May 1993, American Physical Society (APS)

    Michel Caffarel

  59. A Bayesian analysis of Green’s function Monte Carlo correlation functions

    Article • The Journal of Chemical Physics, December 1992, American Institute of Physics

    Michel Caffarel

  60. On the Nonconservation of the Number of Nodal Cells of Eigenfunctions

    Article • EPL (Europhysics Letters), December 1992, Institute of Physics Publishing

    Michel Caffarel

  61. Gutzwiller wave function for a model of strongly interacting bosons

    Article • February 1992, American Physical Society (APS)

    Michel Caffarel

  62. Lanczós-Type Algorithm for Quantum Monte Carlo Data

    Article • EPL (Europhysics Letters), September 1991, Institute of Physics Publishing

    Michel Caffarel

  63. Quantum Monte Carlo perturbation calculations of interaction energies

    Article • Physical Review A, March 1991, American Physical Society (APS)

    Michel Caffarel

  64. Computing Response Properties with Quantum Monte Carlo

    Article • January 1991, American Institute of Physics

    Michel Caffarel

  65. Second‐order exchange effects in intermolecular interactions. The water dimer

    Article • The Journal of Chemical Physics, May 1990, American Institute of Physics

    Michel Caffarel

  66. Quantum Monte Carlo method for some model and realistic coupled anharmonic oscillators

    Article • The Journal of Chemical Physics, January 1989, American Institute of Physics

    Michel Caffarel

  67. Stochastic Methods in Quantum Mechanics

    Article • January 1989, Springer Science + Business Media

    Michel Caffarel

  68. Development of a pure diffusion quantum Monte Carlo method using a full generalized Feynman–Kac formula. II. Applications to simple systems

    Article • The Journal of Chemical Physics, January 1988, American Institute of Physics

    Michel Caffarel

  69. Development of a pure diffusion quantum Monte Carlo method using a full generalized Feynman–Kac formula. I. Formalism

    Article • The Journal of Chemical Physics, January 1988, American Institute of Physics

    Michel Caffarel

  70. Treatment of the Schrödinger equation through a Monte Carlo method based upon the generalized Feynman-Kac formula

    Article • Journal of Statistical Physics, June 1986, Springer Science + Business Media

    Michel Caffarel