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dc.contributor.authorLewis, Cannada Andrewen_US
dc.date.accessioned2018-07-06T08:00:18Z
dc.date.available2018-07-06T08:00:18Z
dc.date.issued2018-07-05
dc.identifier.othervt_gsexam:15337en_US
dc.identifier.urihttp://hdl.handle.net/10919/83866
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_US
dc.format.mediumETDen_US
dc.publisherVirginia Techen_US
dc.rightsThis item is protected by copyright and/or related rights. Some uses of this item may be deemed fair and permitted by law even without permission from the rights holder(s), or the rights holder(s) may have licensed the work for use under certain conditions. For other uses you need to obtain permission from the rights holder(s).en_US
dc.subjectElectronic Structureen_US
dc.subjectData-Sparsityen_US
dc.subjectTensoren_US
dc.subjectReduced Scalingen_US
dc.titleThe Unreasonable Usefulness of Approximation by Linear Combinationen_US
dc.typeDissertationen_US
dc.contributor.departmentChemistryen_US
dc.description.degreePh. D.en_US
thesis.degree.namePh. D.en_US
thesis.degree.leveldoctoralen_US
thesis.degree.grantorVirginia Polytechnic Institute and State Universityen_US
thesis.degree.disciplineChemistryen_US
dc.contributor.committeechairValeyev, Eduard Faritovichen_US
dc.contributor.committeememberMorris, John R.en_US
dc.contributor.committeememberCrawford, T. Danielen_US
dc.contributor.committeememberTroya, Diegoen_US


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