CALCULATION OF EXPECTATION VALUES OF MOLECULAR-SYSTEMS USING DIFFUSION MONTE-CARLO IN CONJUNCTION WITH THE FINITE-FIELD METHOD

Authors
SANDLER P BUCH V CLARY DC
Citation
P. Sandler et al., CALCULATION OF EXPECTATION VALUES OF MOLECULAR-SYSTEMS USING DIFFUSION MONTE-CARLO IN CONJUNCTION WITH THE FINITE-FIELD METHOD, The Journal of chemical physics, 101(7), 1994, pp. 6353-6355
Citations number
20
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
The Journal of chemical physics → ACNP
ISSN journal
00219606
Volume
101
Issue
7
Year of publication
1994
Pages
6353 - 6355
Database
ISI
SICI code
0021-9606(1994)101:7<6353:COEVOM>2.0.ZU;2-S
Abstract
A scheme employing the finite field method is proposed for extracting expectation values of molecular properties from diffusion Monte Carlo calculations. The method enables calculation of expectation values of nonlocal operators, such as kinetic energies of molecular components o f the system. The method is demonstrated for the H2O...N-2 cluster.