Computational Modelling Group

Maximillian Phipps

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 [1] linear-scaling electronic structure system package to allow access of significantly sized biomolecular systems to EDA methodologies.

[1] C.-K. Skylaris, P. D. Haynes, A. A. Mostofi and M. C. Payne, J. Chem. Phys. 122, 084119 (2005) Potential application

Research Interests

Life sciences simulation: Biomolecular simulations, Systems biology

Physical Systems and Engineering simulation: Biomechanics, Materials, Quantum Dynamics

Algorithms and computational methods: Density functional Theory, Molecular Mechanics, Monte Carlo, Quantum Chemistry, Quantum Computation

Simulation software: CASTEP, GAMESS(US), Gaussian, NWCHEM, Onetep

Programming languages and libraries: C++, Fortran, Java, Matlab, OpenMP, Python

Computational platforms: Iridis, Linux

Transdisciplinary tags: Complex Systems, Quantitative Biology, Scientific Computing