Quantum Monte Carlo for molecules: Green's function and nodal release

Journal Article · Wed Dec 19 23:00:00 EST 1984 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.447637· OSTI ID:5987744

Ceperley, D M; Alder, B J

A random walk algorithm is presented which exactly calculates the properties of a many-electron system. For that purpose both the Green's function Monte Carlo method and nodal relaxation have been employed and both are described in detail. The scheme is applied to several small molecules, (H/sub 3/, LiH, Li/sub 2/, H/sub 2/0) and with modest computational effort and simple importance functions, ground state energies are obtained which agree with experimental energies within statistical error bars. The small energy decrease due to nodal release is accurately evaluated by a difference method.

• Research Organization: Lawrence Livermore National Laboratory, University of California, Livermore, California 94550
• OSTI ID: 5987744
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 81:12; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ALGORITHMS
ALKALI METAL COMPOUNDS
ALKALI METALS
CORRELATIONS
ELECTRON CORRELATION
ELECTRONIC STRUCTURE
ELEMENTS
FLUIDS
FUNCTIONS
GASES
GREEN FUNCTION
HYDRIDES
HYDROGEN
HYDROGEN COMPOUNDS
LITHIUM
LITHIUM COMPOUNDS
LITHIUM HYDRIDES
MATHEMATICAL LOGIC
METALS
MONTE CARLO METHOD
NONMETALS
VAPORS
WATER VAPOR