PhD Studentship Developing methods for large-scale quantum chemistry simulations

Southampton, United Kingdom

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.

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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.

Research themes and scientific publications from the group can be found at

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 such as the Southampton Iridis supercomputer ( and the HECToR national supercomputer ( and the latest developments in the ONETEP program (

For further details please contact Dr Chris-Kriton Skylaris ([email protected]).

Administrative contact and how to apply:

Please complete the University’s online application form, which you can find at:

You should enter Dr Sumeet Mahajan as your proposed supervisor. Please direct any enquiries about this procedure to [email protected]

Closing Date:   Saturday 31 August 2013

Due to funding restrictions, this position is available to EU/UK applicants only.

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