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CATEGORIES:Theory - Chemistry Research Interest Group
SUMMARY:Using the Force with Quantum Monte Carlo - Profess
or Claudia Filippi\, University of Twente
DTSTART;TZID=Europe/London:20181128T141500
DTEND;TZID=Europe/London:20181128T151500
UID:TALK102076AThttp://talks.cam.ac.uk
URL:http://talks.cam.ac.uk/talk/index/102076
DESCRIPTION:Quantum Monte Carlo methods are first-principle ap
proaches that provide a stochastic solution to the
interacting many-electron Schroedinger equation.
While the methods are routinely employed to predic
t accurate total energies of relatively large syst
ems\, a major limitation has been the lack of effi
cient and reliable schemes to obtain energy deriva
tives. Here\, we present a simple and general form
alism we have recently developed to overcome this
limitation and compute interatomic forces and othe
r derivatives in quantum Monte Carlo with the same
numerical scaling as computing the energy alone i
n the sampling process. We demonstrate the comput
ational gain on linear polyenes up to C60H62 and f
urther discuss the combination of our optimization
scheme with different choices of many-body wave f
unctions for the fast and accurate computation of
structural properties in quantum Monte Carlo.\n
LOCATION:Department of Chemistry\, Cambridge\, Unilever lec
ture theatre
CONTACT:Lisa Masters
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