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SUMMARY:How to combine quantum Boltzmann statistics with classical mechani
 cs - Tim Hele\, University of Cambridge
DTSTART:20150424T131500Z
DTEND:20150424T141500Z
UID:TALK58742@talks.cam.ac.uk
CONTACT:Lucy Colwell
DESCRIPTION:Here I obtain Ring Polymer Molecular Dynamics (RPMD) from the 
 exact quantum time evolution\, resolving the apparent dichotomy that this 
 method is very accurate at calculating reaction rates and diffusion\, yet 
 has been claimed to be "ad hoc" since its invention in 2004. To achieve th
 is I show how one can derive a classical mechanics which conserves the qua
 ntum Boltzmann distribution\, and how sensible approximations to this eleg
 ant but computationally painful theory lead not only to RPMD but also Cent
 roid Molecular Dynamics and Thermostatted RPMD.
LOCATION:Unilever Lecture Theatre\, Dept. of Chemistry
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