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Parallel Calculation of Electron-Transfer and Resonance Matrix Elements of Hartree-Fock and Generalized Valence Bond Wave Functions

Bierwagen, Erik P. and Coley, Terry R. and Goddard, William A., III (1995) Parallel Calculation of Electron-Transfer and Resonance Matrix Elements of Hartree-Fock and Generalized Valence Bond Wave Functions. In: Parallel Computing in Computational Chemistry. ACS Symposium Series. No.592. American Chemical Society , Washington, DC, pp. 84-96. ISBN 9780841231665. https://resolver.caltech.edu/CaltechAUTHORS:20180406-080326206

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Abstract

We review the theory for the computation of the Hamiltonian matrix element between two distinct electronic wave functions ψ_A and ψ_B sharing the same nuclear configuration but differing electronic density distributions. For example, ψ_A and ψ_B might describe two endpoints in an electron transfer reaction or two configurations in a resonance description of a molecule. In such cases the calculation of the rate of electron transfer or resonance energy requires evaluation of <ψ_A\Ĥ\ψ_B> = H_(AB) matrix elements. Because the orbitals of ψ_A and ψ_B have complicated (non-orthogonal) relationships, the calculation of H_(AB) had been computationally intensive. In this paper we consider ψ_A, ψ_B having the form of closed or open-shell Hartree-Fock or Generalized Valence Bond wave functions and show the parallel structure of the theory. Using this parallel structure we present an efficient computational implementation for shared memory multiprocessors.


Item Type:Book Section
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1021/bk-1995-0592.ch007DOIArticle
https://pubs.acs.org/doi/abs/10.1021/bk-1995-0592.ch007PublisherArticle
ORCID:
AuthorORCID
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 1995 American Chemical Society. Received November 15, 1994. Published in print 17 May 1995.
Series Name:ACS Symposium Series
Issue or Number:592
Record Number:CaltechAUTHORS:20180406-080326206
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20180406-080326206
Official Citation:Parallel Calculation of Electron-Transfer and Resonance Matrix Elements of Hartree—Fock and Generalized Valence Bond Wave Functions Erik P. Bierwagen, Terry R. Coley, and William A. Goddard, III Parallel Computing in Computational Chemistry. May 17, 1995, 84-96 DOI:10.1021/bk-1995-0592.ch007
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:85671
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:06 Apr 2018 16:10
Last Modified:03 Oct 2019 19:34

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