Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 132, Issue 15, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3380831
Keywords
diffusion; many-body problems; Monte Carlo methods; pseudopotential methods; variational techniques
Funding
- Stichting Nationale Computerfaciliteiten (NCF-NWO)
- NCSA
- CINECA
- COFIN
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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.
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