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Computational Astrochemistry/Algorithm development for Quantum Dynamics Calculations


Department of Chemistry

About the Project

Quantum Dynamics calculations are significantly harder than standard electronic structure calculations due to the exponential scaling with respect to basis set size. We are working on methods that will allow us to solve the time-dependent Schrödinger equation more quickly. In this project you will develop new (parallel) methods based around accelerated DVR3 representations combined with the Coriolis-Coupled method. A particular target for this project are reactions involving sulphur, which are important as tracers in the evolution of proto-stars.

Funding Notes

This is a self-funded project. The applicant should have or expect to gain at least an upper second class degree, or equivalent overseas qualification, in a relevant subject.

If you have the correct qualifications and access to your own funding, either from your home country or your own finances, your application to work with this supervisor will be considered.

References

3D. Morgan, A. J. H. M. Meijer, and R. J. Doyle, J. Chem. Phys., 130 084114 (2009)

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