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BIBTEX RIS

An efficient sampling algorithm for variational Monte Carlo

2006; American Institute of Physics; Volume: 125; Issue: 11 Linguagem: Inglês

10.1063/1.2354490

ISSN

1520-9032

Autores

Anthony Scemama, Tony Lelièvre, Gabriel Stoltz, Éric Cancès, Michel Caffarel,

Tópico(s)

Stochastic processes and statistical mechanics

Resumo

We propose a new algorithm for sampling the N-body density ∣Ψ(R)∣2∕∫R3N∣Ψ∣2 in the variational Monte Carlo framework. This algorithm is based upon a modified Ricci-Ciccotti discretization of the Langevin dynamics in the phase space (R,P) improved by a Metropolis-Hastings accept/reject step. We show through some representative numerical examples (lithium, fluorine, and copper atoms and phenol molecule) that this algorithm is superior to the standard sampling algorithm based on the biased random walk (importance sampling).

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