PARSIMONIOUS ALGORITHMS AND IMPLEMENTATION IN QUANTUM CHEMISTRY
Author(s)
O'Brien, Joseph Senan
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Abstract
The fundamental crux affecting the performance of quantum chemistry calculations is
the need to cover a large number of terms in a way that may entail managing a large amount
of data. The costs in time and storage associated with these methods can be mitigated in
numerous ways: judiciously exclude insignificant terms, reformulate terms in ways that
avoid computing some intermediates, and avoid full formulation of intermediaries. This
thesis explores such efforts by examining a direct Density Fitted Coulomb and Exchange
(JK) formation algorithm, application of numerous advances in JK construction to Hybrid
DFT calculations, reformulation of Coulomb terms to avoid ERI calculations, and parsimonious
formation of Coulomb and exchange matrices with different row and column bases
under the density fitting approximation.
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Date
2020-12-07
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Thesis