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Title: New model Hamiltonians for improved orbital basis set convergence
Author: Engeler, Marco Bruno Raphael
ISNI:       0000 0004 2748 819X
Awarding Body: Cardiff University
Current Institution: Cardiff University
Date of Award: 2006
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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.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available