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SUMMARY:Enhancing classical and quantum molecular simulations with colored
  noise - Michele Ceriotti\, EPFL
DTSTART:20150610T131500Z
DTEND:20150610T141500Z
UID:TALK58741@talks.cam.ac.uk
CONTACT:Lucy Colwell
DESCRIPTION:Langevin dynamics model the coupling of a Hamiltonian system t
 o a bath by introducing a viscous friction term and a noisy force\, which 
 is modelled as white noise (not correlated in time). Introducing a history
  dependence in the friction and noise terms is not only crucial to model a
  physically realistic bath\, but also opens up endless possibilities of fi
 ne-tune the sampling properties of molecular dynamics with unprecedented c
 ontrol. I will introduce the Generalized Langevin Equation formalism\, and
  discuss how colored (correlated) noise can be used to manipulate atomisti
 c simulations by increasing sampling efficiency\, stabilizing multiple tim
 e step integrators\, and controlling the extent of disturbance to the intr
 insic dynamics. I will also briefly discuss how the same formalism can be 
 used to obtain out-of-equilibrium simulations\, which can be tuned to repr
 oduce accurately the quantum mechanical behavior of atomic nuclei at a fra
 ction of the cost of a conventional path integral molecular dynamics simul
 ation.
LOCATION:Department of Chemistry\, Cambridge\, Pfizer lecture theatre
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