VARIATIONAL QUANTUM MONTE-CARLO GROUND-STATE OF LITHIUM ON A SLATER ORBITAL BASIS

Authors
ECKSTEIN H SCHATTKE W
Citation
H. Eckstein et W. Schattke, VARIATIONAL QUANTUM MONTE-CARLO GROUND-STATE OF LITHIUM ON A SLATER ORBITAL BASIS, Physica. A, 216(1-2), 1995, pp. 151-157
Citations number
11
Categorie Soggetti
Physics
Journal title
Physica. A → ACNP
ISSN journal
03784371
Volume
216
Issue
1-2
Year of publication
1995
Pages
151 - 157
Database
ISI
SICI code
0378-4371(1995)216:1-2<151:VQMGOL>2.0.ZU;2-7
Abstract
The ground state of bulk lithium at zero temperature is simulated by t he variational quantum Monte Carlo algorithm. The total energy and its constituents are determined for two parametrized sets of trial wave f unctions. Including correlation by a Jastrow factor the one-determinan t ansatz consists of either plane waves or a linear combination of Sla ter orbitals for the Li 2s states. The latter yields results near thos e of the diffusion Monte Carlo algorithm.