- Postgraduate Research Student
- Chemistry (FNES)
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My research is primarily focussed on the development of energy decomposition analysis (EDA) approaches from a biomolecular viewpoint.
First principles calculations of the electronic structure of molecules offers much more than simply one intermolecular bonding interaction energy value: it is possible to expand the potential into a number of key energy components of chemical interest. These typically describe electrostatic, orbital polarization, and charge transfer interactions and additional quantum terms. Such calculations are possible at many levels of theory including the Hartree-Fock, density functional theory and coupled-cluster theories. My research focuses on the evaluation of present EDA methods and development of EDA approaches within the ONETEP  linear-scaling electronic structure system package to allow access of significantly sized biomolecular systems to EDA methodologies.
 C.-K. Skylaris, P. D. Haynes, A. A. Mostofi and M. C. Payne, J. Chem. Phys. 122, 084119 (2005) Potential application