New model Hamiltonians for improved orbital basis set convergence

Engeler, Marco Bruno Raphael 2006. New model Hamiltonians for improved orbital basis set convergence. PhD Thesis, Cardiff University.

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Abstract

The standard approach in quantum chemistry is to expand the eigenfunctions of the non relativistic Born Oppenheimer Hamiltonian in terms of Slater determinants. The quality improvements of such wavefunctions in terms of the underlying one electron basis is frustratingly slow. The error in the correlation energy decreases only with L 3 where L is the maximum angular momentum present in the basis. The integral evaluation effort that grows with 0(N4) prevents the use of ever larger bases for obtaining more accurate results. Most of the developments are therefore focused on wavefunction models with explicit correlation to get faster convergence. Although highly successful these approaches are computationally very demanding. A different solution might be provided by constructing new operators which take care of the information loss introduced by truncating the basis. In this thesis different routes towards such new operators are investigated.

Item Type:	Thesis (PhD)
Status:	Unpublished
Schools:	Chemistry
Subjects:	Q Science > QD Chemistry
ISBN:	9781303204654
Date of First Compliant Deposit:	30 March 2016
Last Modified:	18 Jul 2024 15:17
URI:	https://orca.cardiff.ac.uk/id/eprint/54563

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