Variational Monte Carlo method in the connected moments expansion: H, H sup minus , Be, and Li sub 2

Journal Article · Sun Oct 01 04:00:00 EDT 1989 · Journal of Chemical Physics; (USA)

DOI:https://doi.org/10.1063/1.456804· OSTI ID:5555423

Yoshida, T; Iguchi, K ^[1]

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1. Department of Chemistry, School of Science and Engineering, Waseda University, Shinjuku-ku, Tokyo, Japan (JP)

The connected moments expansion with use of variational Monte Carlo technique (CMX-VMC) is applied to the calculation of the ground state energies of H, H{sup {minus}}, Be, and Li{sub 2}. Exponential-type wave functions for H, Hylleraas-type wave functions for H{sup {minus}}, and a Hartree--Fock single determinant constructed with a single-zeta Slater-type orbital multiplied by a pair correlation factor of Jastrow-type for Be and Li{sub 2} are employed as approximate trial wave function. The results of the present computation are found to agree with the corresponding exact values quite well. The overlap between the approximate and exact wave function is also estimated simultaneously by the new technique.

• OSTI ID: 5555423
• Journal Information: Journal of Chemical Physics; (USA), Journal Name: Journal of Chemical Physics; (USA) Vol. 91:7; ISSN JCPSA; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ALKALI METALS
ALKALINE EARTH METALS
ANIONS
BERYLLIUM
CHARGED PARTICLES
DIMERS
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY LEVELS
FUNCTIONS
GROUND STATES
HYDROGEN
HYDROGEN IONS
HYDROGEN IONS 1 MINUS
IONS
LITHIUM
METALS
MONTE CARLO METHOD
NONMETALS
VARIATIONAL METHODS
WAVE FUNCTIONS