Kink-Based Path Integral Calculations of Atoms He-Ne

Authors

Randall W. Hall, Department of Chemistry, Louisiana State University, Baton RougeFollow

Document Type

Article

Source

Chemical Physical Letters

ISSN

0009-2614

Volume

362

Issue

5

First Page

549

Last Page

553

Publication Date

4-2002

Department

Natural Sciences and Mathematics

Abstract

An adaptive, kink-based path integral formalism is used to calculate the ground state energies of the atoms He–Ne. The method uses an adaptive scheme to virtually eliminate the sign difficulties. This is done by using a Monte Carlo scheme to identify states that contribute significantly to the canonical partition function and then include them in the wavefunctions to calculate the canonical averages. The calculations use the 6-31G basis set and obtain both precision and accuracy.

Comments

Originally uploaded to arXiv 7-15-2002 at http://arxiv.org/pdf/physics/0207057v1.pdf

Rights

Copyright © 2002 Published by Elsevier Inc.

Publisher Statement

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