Abstract
| Original language | Undefined |
|---|---|
| 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
Cite this
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Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisted. / Casula, Michele; Moroni, Saverio; Sorella, Sandro; Filippi, Claudia.
In: Journal of chemical physics, Vol. 132, No. 15, 2010, p. 154113-1-154113-9.Research output: Contribution to journal › Article › Academic › peer-review
TY - JOUR
T1 - Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisted
AU - Casula, Michele
AU - Moroni, Saverio
AU - Sorella, Sandro
AU - Filippi, Claudia
PY - 2010
Y1 - 2010
N2 - 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
AB - 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
KW - IR-76316
KW - METIS-266191
U2 - 10.1063/1.3380831
DO - 10.1063/1.3380831
M3 - Article
VL - 132
SP - 154113-1-154113-9
JO - Journal of chemical physics
JF - Journal of chemical physics
SN - 0021-9606
IS - 15
ER -