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.
| Identifer | oai:union.ndltd.org:bl.uk/oai:ethos.bl.uk:583799 |
| Date | January 2006 |
| Creators | Engeler, Marco Bruno Raphael |
| Publisher | Cardiff University |
| Source Sets | Ethos UK |
| Detected Language | English |
| Type | Electronic Thesis or Dissertation |
| Source | http://orca.cf.ac.uk/54563/ |
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