A Full Variational Calculation Based on a Tensor ProductDecomposition

Simple item page
dc.contributor.authorSenese, Frederick A.en
dc.contributor.authorBeattie, Christopher A.en
dc.contributor.authorSchug, John C.en
dc.contributor.authorViers, Jimmy W.en
dc.contributor.authorWatson, Layne T.en
dc.contributor.departmentComputer Scienceen
dc.date.accessioned2013-06-19T14:35:41Zen
dc.date.available2013-06-19T14:35:41Zen
dc.date.issued1989en
dc.description.abstractA new direct full variational approach exploits a tensor (Kronecker) product decomposition of the Hamiltonian. 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 Staler determinants of configuration state functions, and the expansion 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.en
dc.format.mimetypeapplication/pdfen
dc.identifierhttp://eprints.cs.vt.edu/archive/00000173/en
dc.identifier.sourceurlhttp://eprints.cs.vt.edu/archive/00000173/01/TR-89-36.pdfen
dc.identifier.trnumberTR-89-36en
dc.identifier.urihttp://hdl.handle.net/10919/19547en
dc.language.isoenen
dc.publisherDepartment of Computer Science, Virginia Polytechnic Institute & State Universityen
dc.relation.ispartofHistorical Collection(Till Dec 2001)en
dc.rightsIn Copyrighten
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.titleA Full Variational Calculation Based on a Tensor ProductDecompositionen
dc.typeTechnical reporten
dc.type.dcmitypeTexten

Files

Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
TR-89-36.pdf
Size:
802.17 KB
Format:
Adobe Portable Document Format
Download

Collections

Computer Science Technical Reports