Correlated Monte Carlo wave functions for the atoms He through Ne

Journal Article · Sat Sep 15 00:00:00 EDT 1990 · Journal of Chemical Physics; (USA)

DOI:https://doi.org/10.1063/1.458750· OSTI ID:6424882

Schmidt, K E ^[1]; Moskowitz, J W ^[2]

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1. Physics Department, Arizona State University, Tempe, AZ (USA)
2. Department of Chemistry, New York University, New York, NY (USA)

We apply the variational Monte Carlo method to the atoms He through Ne. Our trial wave function is of the form introduced by Boys and Handy. We use the Monte Carlo method to calculate the first and second derivatives of an unreweighted variance and apply Newton's method to minimize this variance. We motivate the form of the correlation function using the local current conservation arguments of Feynman and Cohen. Using a self-consistent field wave function multiplied by a Boys and Handy correlation function, we recover a large fraction of the correlation energy of these atoms. We give the value of all variational parameters necessary to reproduce our wave functions. The method can be extended easily to other atoms and to molecules.

• OSTI ID: 6424882
• Journal Information: Journal of Chemical Physics; (USA), Journal Name: Journal of Chemical Physics; (USA) Vol. 93:6; 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
BERYLLIUM
BORON
CARBON
CORRELATIONS
ELECTRON CORRELATION
ELECTRONIC STRUCTURE
ELEMENTS
FLUIDS
FLUORINE
FUNCTIONS
GASES
HALOGENS
HELIUM
LITHIUM
METALS
MONTE CARLO METHOD
NEON
NITROGEN
NONMETALS
OXYGEN
RARE GASES
SEMIMETALS
VARIATIONAL METHODS
WAVE FUNCTIONS