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Rigorous numerical approaches in electronic structure theory

Janes, Pete Peerapong


Electronic structure theory concerns the description of molecular properties according to the postulates of quantum mechanics. For practical purposes, this is realized entirely through numerical computation, the scope of which is constrained by computational costs that increases rapidly with the size of the system. The significant progress made in this field over the past decades have been facilitated in part by the willingness of chemists to forego some mathematical rigour in exchange for...[Show more]

CollectionsOpen Access Theses
Date published: 2011
Type: Thesis (PhD)
DOI: 10.25911/5d5158b518ef5
Access Rights: Open Access


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