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A new variational Monte Carlo trial wavefunction with directional Jastrow functions
 

Summary: A new variational Monte Carlo trial wavefunction
with directional Jastrow functions
Kevin E. Riley *, James B. Anderson
Department of Chemistry, 152 Davey Laboratory, The Pennsylvania State University, University Park, PA 16802, USA
Received 12 September 2002; in final form 26 September 2002
Abstract
The addition of a directional term to standard Jastrow functions was investigated in variational quantum Monte
Carlo calculations for the LiH molecule using wavefunctions composed of Slater determinants combined with Padee and
with Schmidt≠Moskowitz functions. The recovery of correlation energy was improved significantly by the added term:
from 52% to 71% for the Padee function and from 61% to 78% for the Schmidt≠Moskowitz function.
” 2002 Elsevier Science B.V. All rights reserved.
1. Introduction
The variational Monte Carlo (VMC) method
has become a valuable tool of the quantum
chemist because a wide variety of wavefunction
forms, for which analytical integration would be
impossible, can be used, allowing one to incorpo-
rate terms that explicitly describe interelectronic
distances into a wavefunction [1]. These interelec-
tronic terms have proven to describe electron

  

Source: Anderson, James B. - Department of Chemistry, Pennsylvania State University

 

Collections: Chemistry