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Applications of Resolutions of the Coulomb Operator in Quantum Chemistry

Limpanuparb, Taweetham


This dissertation shows that the Coulomb operator and the long-range Coulomb operators can be resolved as a sum of products of one-particle functions. These resolutions provide a potent new route to tackle quantum chemical problems. Replacing electron repulsion terms in Schrodinger equations by the truncated resolutions yields the reduced-rank Schrodinger equations (RRSE). RRSEs are simpler than the original equations but yield energies with chemical accuracy even for low-rank approximations....[Show more]

CollectionsOpen Access Theses
Date published: 2012-02-06
Type: Thesis (PhD)


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02Whole_Limpanuparb.pdfwhole thesis2.99 MBAdobe PDFThumbnail
01Front_Limpanuparb.pdffront matter710.18 kBAdobe PDFThumbnail

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