Density functional theory, forces and path integrals
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]
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