First principles prediction of experimental observables
Lead Research Organisation:
University of St Andrews
Department Name: Physics and Astronomy
Abstract
It is an exciting time to work at the interface between the atomistic theory of matter and experiment. The gap between the two fields is closing, as improved algorithms and computers allow predictions to be made for ever larger systems, and experimentalists achieve ever finer control over matter. It is now possible to perform calculations, based on the fundamental equations of quantum mechanics and requiring no external parameters, for complex systems which may be considered realistic. The majority of first principles studies result in predictions for the positions of atoms in the material under study, and if these are compared to experiment at all it is to x-ray or neutron diffraction results. Unfortunately, there are many situations where such data does not exist, or is not accurate enough to be useful. My work will ensure that our computational tool-box is not empty when faced with this situation. I will develop, and validate, robust, accurate and ultimately widely available techniques for the calculation of some well chosen experimental observables: Nuclear Magnetic Resonance chemical shifts (their use as an analytical tool is pervasive throughout the physical and biological sciences), Electron Spin Resonance g-tensors (a powerful tool for the identification of paramagnetic defects in solids) and Energy Loss Near Edge Structure (an unparalleled technique for materials characterisation at the atomic scale).
Organisations
People |
ORCID iD |
Christopher Pickard (Principal Investigator) |
Publications
Bouëssel Du Bourg L
(2015)
Impact of 77Te on the structure and Se NMR spectra of Se-rich Ge-Te-Se glasses: a combined experimental and computational investigation.
in Physical chemistry chemical physics : PCCP
Cuny J
(2016)
Ab Initio Quality NMR Parameters in Solid-State Materials Using a High-Dimensional Neural-Network Representation.
in Journal of chemical theory and computation
Harris RK
(2006)
Solid-state NMR and computational studies of 4-methyl-2-nitroacetanilide.
in Magnetic resonance in chemistry : MRC
Harris RK
(2006)
Assigning carbon-13 NMR spectra to crystal structures by the INADEQUATE pulse sequence and first principles computation: a case study of two forms of testosterone.
in Physical chemistry chemical physics : PCCP
Mifsud N
(2006)
Assigning powders to crystal structures by high-resolution (1)H-(1)H double quantum and (1)H-(13)C J-INEPT solid-state NMR spectroscopy and first principles computation. A case study of penicillin G.
in Physical chemistry chemical physics : PCCP
Nguyen TT
(2015)
Evaluation of (95)Mo Nuclear Shielding and Chemical Shift of [Mo6X14](2-) Clusters in the Liquid Phase.
in Inorganic chemistry
Pickard C
(2007)
Structure of phase III of solid hydrogen
in Nature Physics