Size-consistent variational approaches to non-local pseudopotentials: standard and lattice regularized diffusion Monte Carlo methods revisited

Details Size-consistent variational approaches to non-local pseudopotentials: standard and lattice regularized diffusion Monte Carlo methods revisited Size-consistent variational approaches to non-local pseudopotentials: standard and lattice regularized diffusion Monte Carlo methods revisited

2010-02-01

arxiv.org/abs/1002.0356v1

Physics

Condensed Matter

Other Condensed Matter

10 pages, 4 figures, submitted to the Journal of Chemical Physics

Scientific paper

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 non-local 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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