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The University of Southampton

PhD Studentship: Developing methods for large-scale quantum chemistry simulations

PhD Studentship: Developing methods for large-scale quantum chemistry simulations
15 March 2012

The following PhD studentship is available in the reserach group of Dr Chris-Kriton Skylaris.

Research themes and scientific publications from the group can be found on Dr Chris-Kriton staff profile. The successful applicant will join a well-established Research Group in the area of computational chemistry. They will also have access to state-of-the-art supercomputing facilities (Southampton University currently has the largest university-owned supercomputer in the UK) and the latest developments in the ONETEP program. For further details please contact Dr Chris-Kriton Skylaris.

This PhD project will involve developing and evaluating novel approaches for more accurate and realistic simulations of biomolecular association. The theory of quantum mechanics determines the behaviour of electrons, atoms and molecules and is necessary for simulations of chemical and physical properties and processes of matter.

Computational ab initio quantum chemistry theories can be used to obtain approximate solutions with a controlled level of accuracy which can be increased as required, in balance with the computational cost. Recent advances in quantum chemistry theory have resulted in methods with computational cost that increases only linearly with the number of atoms which allow us to study nanoscale assemblies with thousands of atoms. The ONETEP program that we develop and is marketed by Accelrys, is amongst the most accurate and reliable linear-scaling quantum chemistry approaches available. This PhD project will be concerned with the development of new methods for linear-scaling ab initio quantum chemistry calculations within ONETEP. Examples of possible developments include quantum mechanical perturbation theory for obtaining the all-important electronic correlation energy, electronic response to external probes as required in the simulation of various spectroscopies, improved solvation models, and energy decomposition schemes. The implementation of these highly non-trivial theories will need to be formulated within the localised wavefunction theoretical framework of ONETEP which is required for the linear-scaling computational behaviour.

This studentship is provided via the Doctoral Training Centre in Complex Systems Simulation of the University of Southampton and applicants should satisfy its recruitment criteria. Applicants should have a top-level degree in Chemistry, Physics or related subject and a keen interest in computational chemistry method development, modern software engineering practices and scientific programming.

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