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A tensor product decomposition of the many-electron Hamiltonian

A new direct full variational approach is described. The approach exploits a tensor (Kronecker) product construction of the many-electron Hamiltonian and has a number of computational advantages. Explicit assembly and storage of the Hamiltonian matrix is avoided by using the Kronecker product structure to form matrix-vector products directly from the molecular integrals. Computation-intensive integral transformations and formula tapes are unnecessary. The wavefunction is expanded in terms of spin-free primitive kets rather than Slater determinants or configuration state functions and is equivalent to a full configuration interaction expansion. The approach suggests compact storage schemes and algorithms which are naturally suited to parallel and pipelined machines.

Sample calculations for small two- and four-electron systems are presented. The preliminary ground state potential energy surface of the hydrogen molecule dimer is computed by the tensor product method using a small basis set. / Ph. D.

Identiferoai:union.ndltd.org:VTETD/oai:vtechworks.lib.vt.edu:10919/54413
Date January 1989
CreatorsSenese, Frederick A.
ContributorsPhysical Chemistry, Viers, Jimmy W., Schug, John C., Graybeal, Jack D., Watson, Layne T., Beattie, Christopher A.
PublisherVirginia Polytechnic Institute and State University
Source SetsVirginia Tech Theses and Dissertation
Languageen_US
Detected LanguageEnglish
TypeDissertation, Text
Formatviii, 137 leaves, application/pdf, application/pdf
RightsIn Copyright, http://rightsstatements.org/vocab/InC/1.0/
RelationOCLC# 20112333

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