AI Article Synopsis
- We introduce a new algorithm for sampling the N-body density in variational Monte Carlo, utilizing a modified Ricci-Ciccotti approach for Langevin dynamics.
- The algorithm incorporates a Metropolis-Hastings accept/reject step to enhance performance.
- Our numerical examples with lithium, fluorine, copper atoms, and phenol molecules demonstrate that this new method outperforms traditional importance sampling techniques.
Article Abstract
We propose a new algorithm for sampling the N-body density mid R:Psi(R)mid R:(2)R(3N)mid R:Psimid R:(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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| http://dx.doi.org/10.1063/1.2354490 | DOI Listing |
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