Modernizing the core quantum chemistry algorithms

dc.contributor.advisor Mark S. Gordon Asadchev, Andrey
dc.contributor.department Chemistry 2018-08-12T00:35:36.000 2020-06-30T02:46:04Z 2020-06-30T02:46:04Z Sun Jan 01 00:00:00 UTC 2012 2013-06-05 2012-01-01
dc.description.abstract <p>This document covers the basics of computational chemistry and how using the modern programming techniques the theory can be efficiently implemented on digital computers.</p> <p>The computer implementations are developed from the core two-electron integrals to many-body and coupled cluster algorithms. A particular attention is paid to the physical constraints of he computer resources and the emergence of the novel architectures.</p>
dc.format.mimetype application/pdf
dc.identifier archive/
dc.identifier.articleid 3922
dc.identifier.contextkey 4188241
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath etd/12915
dc.language.iso en
dc.source.bitstream archive/|||Fri Jan 14 19:33:22 UTC 2022
dc.subject.disciplines Chemistry
dc.subject.disciplines Computer Sciences
dc.subject.disciplines Physical Chemistry
dc.subject.keywords Chemistry
dc.subject.keywords Computational
dc.subject.keywords Quantum
dc.title Modernizing the core quantum chemistry algorithms
dc.type article
dc.type.genre dissertation
dspace.entity.type Publication
relation.isOrgUnitOfPublication 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11 dissertation Doctor of Philosophy
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