Modernizing the core quantum chemistry algorithms
dc.contributor.advisor | Mark S. Gordon | |
dc.contributor.author | Asadchev, Andrey | |
dc.contributor.department | Department of Chemistry | |
dc.date | 2018-08-12T00:35:36.000 | |
dc.date.accessioned | 2020-06-30T02:46:04Z | |
dc.date.available | 2020-06-30T02:46:04Z | |
dc.date.copyright | Sun Jan 01 00:00:00 UTC 2012 | |
dc.date.embargo | 2013-06-05 | |
dc.date.issued | 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/lib.dr.iastate.edu/etd/12915/ | |
dc.identifier.articleid | 3922 | |
dc.identifier.contextkey | 4188241 | |
dc.identifier.doi | https://doi.org/10.31274/etd-180810-1671 | |
dc.identifier.s3bucket | isulib-bepress-aws-west | |
dc.identifier.submissionpath | etd/12915 | |
dc.identifier.uri | https://dr.lib.iastate.edu/handle/20.500.12876/27104 | |
dc.language.iso | en | |
dc.source.bitstream | archive/lib.dr.iastate.edu/etd/12915/Asadchev_iastate_0097E_13109.pdf|||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 | dissertation | |
dc.type.genre | dissertation | |
dspace.entity.type | Publication | |
relation.isOrgUnitOfPublication | 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11 | |
thesis.degree.level | dissertation | |
thesis.degree.name | Doctor of Philosophy |
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