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Article
Kink-Based Path Integral Calculations of Atoms He-Ne
Chemical Physical Letters
  • Randall W. Hall, Department of Chemistry, Louisiana State University, Baton Rouge
Document Type
Article
Publication Date
4-1-2002
Disciplines
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

This article may be downloaded for personal use only. Any other use requires prior permission of the author and Elsevier Publishing.

Citation Information
Randall W. Hall. "Kink-Based Path Integral Calculations of Atoms He-Ne" Chemical Physical Letters Vol. 362 Iss. 5 (2002) p. 549 - 553 ISSN: 0009-2614
Available at: http://works.bepress.com/randall_hall/62/