Difference between revisions of "Publications"

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* [http://localhost '''Computing forces with quantum Monte Carlo'''] R. Assaraf and M. Caffarel, J. Chem. Phys. vol. 113, 4028 (2000)
 
* [http://localhost '''Computing forces with quantum Monte Carlo'''] R. Assaraf and M. Caffarel, J. Chem. Phys. vol. 113, 4028 (2000)
  
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=== Zero Variance - Zero Bias ===
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=== Zero-Variance Zero-Bias principle and its Applications (Forces) ===
 
* [http://localhost '''Zero-variance principle for Monte Carlo algorithms''']<br> R. Assaraf and M. Caffarel, Phys. Rev. Lett. vol. 83, 4682 (1999)
 
* [http://localhost '''Zero-variance principle for Monte Carlo algorithms''']<br> R. Assaraf and M. Caffarel, Phys. Rev. Lett. vol. 83, 4682 (1999)
 
* [http://localhost '''Zero-Variance Zero-Bias Principle for Observables in quantum Monte Carlo: Application to Forces'''] <br> R. Assaraf and M. Caffarel J. Chem. Phys. vol. 119, 10536 (2003)
 
* [http://localhost '''Zero-Variance Zero-Bias Principle for Observables in quantum Monte Carlo: Application to Forces'''] <br> R. Assaraf and M. Caffarel J. Chem. Phys. vol. 119, 10536 (2003)

Revision as of 13:54, 28 October 2009

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)
  • 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)
  • 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: General Aspects

Forces

Zero-Variance Zero-Bias principle and its Applications (Forces)

Trial wavefunctions

Electron Pair Localization Function

Maximum probability domains


Vibration

Perturbation

M. Caffarel and O. Hess, Phys. Rev. A vol. 43, 2139 (1991)

The sign problem

Nodal properties

Applications

to TCA.

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