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SUMMARY:How to simulate coupled nuclear-electronic motion - Tim Hele\, Cav
 endish Laboratory
DTSTART:20180123T130000Z
DTEND:20180123T140000Z
UID:TALK99580@talks.cam.ac.uk
CONTACT:Dr Vivien Gruar
DESCRIPTION:This project aims to develop and extend a recently-invented al
 gorithm for symplectic propagation of a nonseparable Hamiltonian that desc
 ribes coupled nuclear-electronic motion. In particular\, the aim is to des
 cribe coupled nuclear-electronic motion on multiple electronic surfaces an
 d through degeneracies (conical intersections). This project combines both
  theory (algebraic derivation) and computation (coding the algorithm). Ide
 ally this project would result in an off-the-shelf code\, and while it is 
 well-defined\, there is huge scope for an ambitious student to extend this
  to compute quantum time-correlation functions. Reference: The Journal of 
 Chemical Physics 148\, 102326 (2018)\, https://doi.org/10.1063/1.5005557
LOCATION:MR3 Centre for Mathematical Sciences
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