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Our recent publications

  1. 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
  2. IRPF90: a programming environment for high performance computing
    A. Scemama
    arXiv:0909.5012v1 [cs.SE] (2009)
  3. 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)
  4. 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)
  5. 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)
  6. Maximum probability domains from quantum Monte Carlo calculations
    A. Scemama, M. Caffarel, A. Savin
    J. Comp. Chem., Vol. 28, pp. 442-454 (2006)
  7. A few aspects of QMC for molecules in "Mathematical and Numerical Aspects of Quantum Chemistry Problems"
    M. Caffarel, R. Assaraf, A. Khelif, A. Scemama, A. Ramirez-Solis
    Mathematisches Forschunginstitut Oberwolfach, p.7 Report No. 47/2006 (2006).
  8. 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)
  9. 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)
  10. 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



Zero Variance - Zero Bias

Electron Pair Localization Function