Methods for calculating forces within quantum Monte Carlo simulations

Details Methods for calculating forces within quantum Monte Carlo simulations Methods for calculating forces within quantum Monte Carlo simulations

2010-02-12

arxiv.org/abs/1002.2609v1

J. Phys.: Condensed Matter 22, 074202 (2010)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1088/0953-8984/22/7/074202

Atomic force calculations within the variational and diffusion quantum Monte Carlo (VMC and DMC) methods are described. The advantages of calculating DMC forces with the "pure" rather than the "mixed" probability distribution are discussed. An accurate and practical method for calculating forces using the pure distribution is presented and tested for the SiH molecule. The statistics of force estimators are explored and violations of the Central Limit Theorem are found in some cases.

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