University of Leeds
Faculty of Mathematics and Physical Sciences
School of Chemistry
A PhD studentship is available in the group of Dr Dmitry Shalashilin from the School of Chemistry University of Leeds. A number of research projects currently on offer in our group. For more details of active research projects, please visit our webpage at: http://www1.chem.leeds.ac.uk/CCS/
Project 1: New computational methods of quantum dynamics
The equations of quantum mechanics are very difficult to solve. Typically the dynamics of quantum systems with more than a few degrees of freedom are prohibitively expensive to simulate even with the fastest computers. The reason is that the size of quantum basis sets which is needed to represent a wave functions grows exponentially with the number of degrees of freedom and the number of particles in the system. The purpose of this project is to develop and apply new methods in computational quantum mechanics which in many cases allow calculations with more degrees of freedom than was thought to be possible. The main idea of our methods is to use basis sets which are guided by trajectories and therefore cover only the most important regions. The methods are applied to the dynamics of energy transfer in molecules, nonadiabatic reactions in photo-processes, reactions of hydrogen transfer in chemistry.
Project 2: Accelerated methods of classical Molecular Dynamics
Another project in the group develops new techniques, which speed up classical MD simulations and applies them to MD simulations in biology.
The studentship will give you an opportunity to learn new theoretical methods used in chemistry and to develop your skills in math and computing. We work in collaboration with atmospheric chemist and biochemists. However the position is suitable not only for chemists but also for physics, math, and computing graduates. The studentship is available for UK/EU applicants, but exceptionally strong candidates from the rest of the world will be considered as well.
Informal enquiries may be made to Dr Dmitry Shalashilin, email [log in to unmask], tel +44 (0)113 343 7610. See also research group web page http://www1.chem.leeds.ac.uk/CCS/
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