The Unreasonable Usefulness of Approximation by Linear Combination

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dc.contributor.authorLewis, Cannada Andrewen
dc.contributor.committeechairValeyev, Eduard Faritovichen
dc.contributor.committeememberMorris, John R.en
dc.contributor.committeememberCrawford, T. Danielen
dc.contributor.committeememberTroya, Diegoen
dc.contributor.departmentChemistryen
dc.date.accessioned2018-07-06T08:00:18Zen
dc.date.available2018-07-06T08:00:18Zen
dc.date.issued2018-07-05en
dc.description.abstractThrough the exploitation of data-sparsity ---a catch all term for savings gained from a variety of approximations--- it is possible to reduce the computational cost of accurate electronic structure calculations to linear. Meaning, that the total time to solution for the calculation grows at the same rate as the number of particles that are correlated. Multiple techniques for exploiting data-sparsity are discussed, with a focus on those that can be systematically improved by tightening numerical parameters such that as the parameter approaches zero the approximation becomes exact. These techniques are first applied to Hartree-Fock theory and then we attempt to design a linear scaling massively parallel electron correlation strategy based on second order perturbation theory.en
dc.description.degreePh. D.en
dc.format.mediumETDen
dc.identifier.othervt_gsexam:15337en
dc.identifier.urihttp://hdl.handle.net/10919/83866en
dc.publisherVirginia Techen
dc.rightsIn Copyrighten
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subjectElectronic Structureen
dc.subjectData-Sparsityen
dc.subjectTensoren
dc.subjectReduced Scalingen
dc.titleThe Unreasonable Usefulness of Approximation by Linear Combinationen
dc.typeDissertationen
thesis.degree.disciplineChemistryen
thesis.degree.grantorVirginia Polytechnic Institute and State Universityen
thesis.degree.leveldoctoralen
thesis.degree.namePh. D.en
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