Difference between revisions of "Publications"

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== Our recent publications ==  
 
== Our recent publications ==  
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* [http://qmcchem.ups-tlse.fr/files/caffarel/jcc.pdf '''Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond'''] A.Scemama, M. Caffarel, E. Oseret, and W. Jalby submitted to J.Comp.Chem.
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* [http://qmcchem.ups-tlse.fr/files/caffarel/kobe.pdf '''QMC=Chem: a quantum Monte Carlo program for large-scale simulations in chemistry at the petascale level and beyond'''] A. Scemama, M. Caffarel, E. Oseret and W. Jalby VECPAR 2012 in press.
 
* [http://qmcchem.ups-tlse.fr/files/caffarel/qmc_eacm.pdf '''Quantum Monte Carlo Methods in Chemistry'''] M. Caffarel, Encyclopedia of Applied and Computational Mathematics, ed. Bjorn Engquist, Springer in press (2012).
 
* [http://qmcchem.ups-tlse.fr/files/caffarel/qmc_eacm.pdf '''Quantum Monte Carlo Methods in Chemistry'''] M. Caffarel, Encyclopedia of Applied and Computational Mathematics, ed. Bjorn Engquist, Springer in press (2012).
 
* [http://dx.doi.org/10.1063/1.3635403 '''On the stability of Be3: A benchmark complete active space self-consistent field + averaged quadratic coupled cluster study''']J. I. Amaro-Estrada, A. Scemama, M. Caffarel, and A. Ramírez-Solís, J. Chem. Phys. 135, 104311 (2011).
 
* [http://dx.doi.org/10.1063/1.3635403 '''On the stability of Be3: A benchmark complete active space self-consistent field + averaged quadratic coupled cluster study''']J. I. Amaro-Estrada, A. Scemama, M. Caffarel, and A. Ramírez-Solís, J. Chem. Phys. 135, 104311 (2011).

Revision as of 18:01, 30 October 2012

Our recent publications

QMC publications by scientific activities

QMC Reviews

  • Quantum Monte Carlo in Chemistry M. Caffarel, Encyclopedia of Applied and Computational Mathematics, ed. Bjorn Engquist, Springer (2011).
  • 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).
  • 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).
  • 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)
  • 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.

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

Other publications related to QMC