Publications

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Our recent publications

  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)

All QMC publications of the group by scientific activities

Methodology

Forces

Zero Variance - Zero Bias

Electron Pair Localization Function


Vibration

Perturbation

Applications

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