Skip navigation
Skip navigation

Density functional theory, forces and path integrals

Brittain, David Raymond Bogumil

Description

The work in this thesis is aimed, broadly speaking, at developing methods of applying quantum mechanics to molecular systems; methods which are accurate, but which have a modest computational cost. The focus is on two subjects in particular: density functional theory (DFT) and path integral Monte Carlo methods. Firstly, two new density functionals for exchange are developed using reference electron densities for which the spherical average of the exchange hole is known analytically. The Taylor...[Show more]

CollectionsOpen Access Theses
Date published: 2011
Type: Thesis (PhD)
URI: http://hdl.handle.net/1885/155967
DOI: 10.25911/5d5151ba5ecb2

Download

File Description SizeFormat Image
b31209105-Brittain_D.pdf122.05 MBAdobe PDFThumbnail


Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  22 January 2019/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator