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SUMMARY:Colouring the Noise - Prof Michele Parinello\, ETH Zurich
DTSTART:20120305T160000Z
DTEND:20120305T170000Z
UID:TALK36798@talks.cam.ac.uk
CONTACT:Leona Hope-Coles
DESCRIPTION:Molecular dynamics is based on the numerical solution of Newto
 n’s equation of motions and has provided a very powerful tool for studyi
 ng complex problems in material science\, physical chemistry\, and biology
 . From the statistical mechanics point of view and under the assumption of
  ergodicity the temporal averages can be related to averages performed in 
 a microcanonical ensemble in which the volume is and the number of particl
 es are kept constant.\n\nReal life experiments are conducted at constant p
 ressure and temperature. It is therefore advantageous to be able to work u
 nder similar condition. We show how this is possible and in particular we 
 shall focus on ways of controlling tha temperature of the system thus samp
 ling is it possible to sample the Boltzmann distribution.\nWe extend curre
 nt sampling methods by using rather than straight Newton’s equations a g
 eneralized form of Langevin’s equations in which the noise is correlated
  (colored) rather then being white. After reviewing the theory that is beh
 ind our approach\, we show how one can model the noise to achieve optimal 
 sampling . Most remarkably our sampling method can be used to introduce qu
 antum effect at zero additional cost with respect to a standard simulation
 . \n
LOCATION:Pippard Lecture Theatre\, Cavendish Laboratory\, Department of Ph
 ysics
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