Publications

Our recent publications

1. 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
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

Methodology

• 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)
• 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 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).
• 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)
• 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)

Zero Variance - Zero Bias

• 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)

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)

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 O_4 molecule
  M. Caffarel, R. Hernandez-Lamoneda, A. Scemama, A. Ramirez-Solis
  Phys. Rev. Lett., 99, 153001 (2007)