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SUMMARY:Nuclear quantum effects\, path integrals and coloured noise - Mich
 ele Ceriotti\, Physical and Theoretical Chemistry Laboratory\, University 
 of Oxford
DTSTART:20130131T160000Z
DTEND:20130131T170000Z
UID:TALK41700@talks.cam.ac.uk
CONTACT:Stephen Walley
DESCRIPTION:Oftentimes atomistic computer simulations treat atomic nuclei 
 as purely classical particles\, even when the electronic structure problem
  is treated quantum mechanically. This is a very good approximation when t
 he system contains only heavy atoms. However\, lighter nuclei such as hydr
 ogen exhibit a strong quantum behaviour\, which manifests itself as sizabl
 e zero-point energy\, tunnelling\, etc.\nPath integral methods are the sta
 te-of-the-art technique to model quantum nuclei\, but they are computation
 ally very demanding. Here I will discuss how a correlated-noise Langevin d
 ynamics can be used to approximate nuclear quantum effects inexpensively\,
  and how it can reduce by an order of magnitude the cost of quantitatively
  accurate path integral molecular dynamics.\n
LOCATION:Mott Seminar Room\, Cavendish Laboratory
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