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Department of Chemistry


Molecules are quantum objects, and so many aspects of their dynamics are poorly described by Newton's laws of motion. With a full quantum treatment unfeasible for all but the smallest systems, approximate descriptions have to be developed. My work is concerned with path-integral based approximations that allow to rigorously combine zero-point energy effects and tunnelling with classical dynamics. A particular focus is furthering the theoretical understanding of existing methods (CMD, [T]RPMD), with the outlook of improving on such approximations, especially in simulations of rovibrational spectra.


Which quantum statistics–classical dynamics method is best for water?
RL Benson, G Trenins, SC Althorpe
– Faraday Discussions
Zero-point energy and tunnelling: General discussion
SC Althorpe, AM Alvertis, W Barford, RL Benson, I Burghardt, S Giannini, S Habershon, S Hammes-Schiffer, S Hay, S Iyengar, A Kelly, K Komarova, J Lawrence, Y Litman, C Martens, RJ Maurer, D Plant, M Rossi, K Sakaushi, A Schile, S Sturniolo, DP Tew, G Trenins, G Worth
– Faraday discussions
Path-integral dynamics of water using curvilinear centroids
G Trenins, MJ Willatt, SC Althorpe
– Journal of Chemical Physics
Mean-field Matsubara dynamics: Analysis of path-integral curvature effects in rovibrational spectra
G Trenins, SC Althorpe
– Journal of Chemical Physics

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01223 336423 (shared)

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