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
Original language | Undefined |
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Pages (from-to) | 154113-1-154113-9 |
Number of pages | 9 |
Journal | Journal of chemical physics |
Volume | 132 |
Issue number | 15 |
DOIs | |
Publication status | Published - 2010 |
Keywords
- IR-76316
- METIS-266191