Publications

Our recent publications (last 5 years)

1. Multi-Jastrow trial wavefunctions for electronic structure calculations with quantum Monte Carlo
   T. Bouabça, B. Braida, and M. Caffarel, submitted
2. 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, submitted
3. 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 (2009)
4. IRPF90: a programming environment for high performance computing
   A. Scemama, arXiv:0909.5012v1 [cs.SE] (2009)
5. 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)
6. 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)
7. 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)
8. Multireference quantum Monte Carlo study of the O_4 molecule
   M. Caffarel, R. Hernandez-Lamoneda, A. Scemama, A. Ramirez-Solis, Phys. Rev. Lett., 99, 153001 (2007)
9. Improved Monte Carlo estimators for the one-body density
   R. Assaraf, M. Caffarel, A. Scemama, Phys. Rev. E. Rapid Comm. Vol. 75, pp. 035701 (2007)
10. The Fermion Monte Carlo Revisited
    R. Assaraf, M. Caffarel, and A. Khelif, J. Phys. A : Math. Theor. vol.40, 1181 (2007)
11. The application of quantum Monte Carlo to the spectroscopy of metallic molecules
    A. Ramirez-Solis and M. Caffarel, Recent Res. Develop. Chem. Phys. Editor R. Hernandez-Lamoneda. Transworld Research Kerala, India (2007)
12. Maximum probability domains from quantum Monte Carlo calculations
    A. Scemama, M. Caffarel, A. Savin, J. Comp. Chem., Vol. 28, pp. 442-454 (2006)
13. 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)
14. 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)
15. 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)
16. 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. {\bf 123}, 094102 (2005)
17. 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)

QMC publications by scientific activities

QMC Reviews

• 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.
• 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)
• 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)

Methodology

• 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)
• Maximum probability domains from quantum Monte Carlo calculations A. Scemama, M. Caffarel, A. Savin
  J. Comp. Chem., Vol. 28, pp. 442-454 (2006)
• 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)
• 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)
• 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)

Forces

• Computing forces with quantum Monte Carlo R. Assaraf and M. Caffarel, J. Chem. Phys. vol. 113, 4028 (2000)

Zero Variance - Zero Bias

• Zero-variance principle for Monte Carlo algorithms R. Assaraf and M. Caffarel, Phys. Rev. Lett. vol. 83, 4682 (1999)
• 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. Bouab\c{c}a, B. Braida, and M. Caffarel, submitted to JCP.

Electron Pair Localization Function

• The lithium-thiophene interaction: a multireference quantum Monte Carlo study of the bond energy and the Electron Pair Localization Function
  M. Caffarel, A. Scemama, A. Ramirez-Solis
  Theoretical Chemistry Accounts, submitted
• 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)

Vibration

• 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

• 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)

Applications

• The lithium-thiophene interaction: a multireference quantum Monte Carlo study of the bond energy and the Electron Pair Localization Function M. Caffarel, A. Scemama, A. Ramirez-Solis, Theoretical Chemistry Accounts, submitted
• 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, (2009)
• The thiophene-lithium interaction: a critical study using highly-correlated electronic structure approaches of quantum chemistry M. Caffarel, A. Scemama, and A. Ramirez-Solis, submitted

to TCA.