Davidson, E; (2012) Quantum nuclear effects on surfaces and dispersion bonded systems. Doctoral thesis , University College London.

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Abstract

Computer simulation methods are established as extremely useful approaches for understanding physical and chemical processes. Density functional theory is one of the most popular theoretical methods used to study a variety of systems, from gas phase molecules to bulk materials and surfaces. However despite its success, there remain challenges that must be resolved before density functional theory is generally applicable across all system types. In particular long range van der Waals dispersion forces and quantum nuclear effects are typically ignored by standard calculations, however as algorithms have matured and fast parallel computing resources are now more widely available it is possible to include these in simulations. We use state of the art methods to include van der Waals dispersion and quantum nuclear effects on a range of well defined model systems. By comparing with experiment whenever possible we provide new insight into how quantum tunnelling, zero point motion and long range dispersion forces can affect physical processes.

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