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Kink-Based Path Integral Calculations of Atoms He-Ne
Chemical Physical Letters
  • Randall W. Hall, Department of Chemistry, Louisiana State University, Baton Rouge
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Natural Sciences and Mathematics

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.

Originally uploaded to arXiv 7-15-2002 at

Copyright © 2002 Published by Elsevier Inc.

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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
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