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