Research
I am currently a PhD Student in the Althorpe group at the Department of Chemistry, University of Cambridge. Our research is in the field of quantum chemical dynamics — we investigate the motion of atomic nuclei.
We are a theoretical and a computational group interested in the development of new computational methods for chemical dynamics and physical theories underlying them. The most recent theory originating in our group is the theory of Matsubara dynamics, due to Hele, Willatt, Muolo and Althorpe.1 It combines exact quantum statistics with classical dynamics making it one of the best descriptions for calculation of quantum time correlation functions. However, the complex phase present in this theory makes it impractical as method, when implemented naively. Nevertheless, Matsubara dynamics is a rigorous theory underpinning most other path integral based chemical dynamics methods, like Ring Polymer Molecular Dynamics (RPMD) and Centroid Molecular Dynamics (CMD). It has already proved useful in the development of new practical methods with the recent introduction of Quasi-Centroid Molecular Dynamics (QCMD) by Trenins and Althorpe.2 For more information see our group website
In my PhD I focus on the chemical dynamics of systems attached to baths. Baths are used as simplified models of the environment of the calculated system. In the first year of my PhD I worked on the Hierarchical Equations of Motion (HEOM), which is a method that allows numerically exact time propagation of a system attached to a harmonic bath. Some of my results can be found in my first-year report. Now I am working on a method of introducing a bath into Matsubara dynamics simulations.
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T. J. H. Hele, M. J. Willatt, A. Muolo and S. C. Althorpe, J. Chem. Phys., 2015, 142, 134103, doi: 10.1063/1.4916311 ↩
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G. Trenins, M. J. Willatt and S. C. Althorpe, J. Chem. Phys., 2019, 151, 054109, doi: 10.1063/1.5100587 ↩