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Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited

CASULA M
•
MORONI S
•
Sorella, Sandro
•
FILIPPI C.
2010
  • journal article

Periodico
THE JOURNAL OF CHEMICAL PHYSICS
Abstract
We propose improved versions of the standard diffusion Monte Carlo (DMC) and the lattice regularized diffusion Monte Carlo (LRDMC) algorithms. For the DMC method, we refine a scheme recently devised to treat nonlocal pseudopotential in a variational way. We show that such scheme-when applied to large enough systems-maintains its effectiveness only at correspondingly small enough time-steps, and we present two simple upgrades of the method which guarantee the variational property in a size-consistent manner. For the LRDMC method, which is size-consistent and variational by construction, we enhance the computational efficiency by introducing: (i) an improved definition of the effective lattice Hamiltonian which remains size-consistent and entails a small lattice-space error with a known leading term and (ii) a new randomization method for the positions of the lattice knots which requires a single lattice-space.
DOI
10.1063/1.3380831
WOS
WOS:000276971500014
Archivio
http://hdl.handle.net/20.500.11767/14876
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-77951689736
Diritti
open access
Web of Science© citazioni
97
Data di acquisizione
Mar 28, 2024
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