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Title: Approximate density functional methods using the Harris-Foulkes functional
Author: Bellchambers, Gregory David
Awarding Body: University of Bristol
Current Institution: University of Bristol
Date of Award: 2012
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This thesis documents the development, implementation and testing of an approximate density functional method that uses the results of a molecular Kohn-Sham calculation at a reference geometry to approximate the energy at many different geometries. The Kohn-Sham electron density is decomposed into atomic fragment which move with the nuclei to approximate the density at new geometry and the energy is evaluated with the Harris-Foulkes functional. The performance of the method is sensitive to how the atomic fragments are defined. Several 'atoms in molecules' definitions were implemented. Stewart atoms, stockholder atoms and atoms defined by density fitting functions. Instead of gas-phase atomic densities.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available