Difference between revisions of "Publications"

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* [http://dx.doi.org/ '''Electron Pair Localization Function (EPLF) for Density Functional Theory and ab initio wave function-based methods: a new tool for chemical interpretation''']A. Scemama, M. Caffarel, R. Chaudret, and J.P. Piquemal, J. Chem. Theory Comput. 7(3) 618-624 (2011).
 
* [http://dx.doi.org/ '''Electron Pair Localization Function (EPLF) for Density Functional Theory and ab initio wave function-based methods: a new tool for chemical interpretation''']A. Scemama, M. Caffarel, R. Chaudret, and J.P. Piquemal, J. Chem. Theory Comput. 7(3) 618-624 (2011).
 
* [http://dx.doi.org/10.1063/1.3555821 '''Quantum Monte Carlo with Jastrow Valence-Bond wave functions: application to bond breaking of some first-row diatomic molecules''']B. Braida, J. Toulouse, M. Caffarel, and C.J. Umrigar, J. Chem. Phys. 134, 084108 (2011).
 
* [http://dx.doi.org/10.1063/1.3555821 '''Quantum Monte Carlo with Jastrow Valence-Bond wave functions: application to bond breaking of some first-row diatomic molecules''']B. Braida, J. Toulouse, M. Caffarel, and C.J. Umrigar, J. Chem. Phys. 134, 084108 (2011).
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* [http://dx.doi.org/ '''Spin-driven activation of dioxygen in various metalloenzymes and their inspired models'''] A. de la Lande, J. Maddaluno, A. Scemama, J. Pilm\'e, D. Salahub, O. Parisel, H. G\'erard, M. Caffarel,J.-P. Piquemal J. Comput. Chem. (2010) (published online: 29 NOV 2010 DOI: 10.1002/jcc.21698).
 
* '''[[Large-scale quantum Monte Carlo electronic structure calculations on the EGEE grid]]''' A. Monari, A. Scemama, and M. Caffarel, Proceedings of the 5th International Workshop on Distributed Cooperative Laboratories: Instrumenting the Grid (2010).
 
* '''[[Large-scale quantum Monte Carlo electronic structure calculations on the EGEE grid]]''' A. Monari, A. Scemama, and M. Caffarel, Proceedings of the 5th International Workshop on Distributed Cooperative Laboratories: Instrumenting the Grid (2010).
 
* [http://dx.doi.org/10.1063/1.3457364 '''Multi-Jastrow trial wavefunctions for electronic structure calculations with quantum Monte Carlo'''] T. Bouabça, B. Braida, and M. Caffarel, J. Chem. Phys. 133, 044111 (2010).
 
* [http://dx.doi.org/10.1063/1.3457364 '''Multi-Jastrow trial wavefunctions for electronic structure calculations with quantum Monte Carlo'''] T. Bouabça, B. Braida, and M. Caffarel, J. Chem. Phys. 133, 044111 (2010).

Revision as of 16:08, 1 April 2011

Our recent publications (last 5 years)

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

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

Trial wavefunctions

Electron Pair Localization Function

Maximum probability domains

QMC for vibrational levels

Perturbation Theory with QMC. Applications to interaction energies and polarizabilities

The sign problem

Nodal properties

Chemical applications

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 126(3) 275, (2010).