eprintid: 1370620 rev_number: 43 eprint_status: archive userid: 608 dir: disk0/01/37/06/20 datestamp: 2013-03-08 16:26:45 lastmod: 2019-10-19 08:41:14 status_changed: 2013-03-08 16:26:45 type: thesis metadata_visibility: show item_issues_count: 0 creators_name: Davidson, E title: Quantum nuclear effects on surfaces and dispersion bonded systems ispublished: unpub divisions: A01 divisions: B04 divisions: C06 divisions: F64 keywords: quantum tunnelling, density functional theory, materials, chemistry, physics, graphene, hydrogen, proton tunnelling, dispersion bonding, van der Waals, surface science 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. date: 2012-11-28 vfaculties: VMPS oa_status: green thesis_class: doctoral_open language: eng primo: open primo_central: open_green verified: verified_manual elements_source: Manually entered elements_id: 830212 lyricists_name: Davidson, Erlend lyricists_id: EDAVI85 full_text_status: public pages: 131 institution: University College London department: Chemistry thesis_type: Doctoral editors_name: Michaelides, A citation: Davidson, E; (2012) Quantum nuclear effects on surfaces and dispersion bonded systems. Doctoral thesis , University College London. Green open access document_url: https://discovery.ucl.ac.uk/id/eprint/1370620/1/thesis.pdf