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SUMMARY:Using the Force with Quantum Monte Carlo - Professor Claudia Filip
 pi\, University of Twente
DTSTART:20181128T141500Z
DTEND:20181128T151500Z
UID:TALK102076@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Quantum Monte Carlo methods are first-principle approaches tha
 t provide a stochastic solution to the interacting many-electron Schroedin
 ger equation. While the methods are routinely employed to predict accurate
  total energies of relatively large systems\, a major limitation has been 
 the lack of efficient and reliable schemes to obtain energy derivatives. H
 ere\, we present a simple and general formalism we have recently developed
  to overcome this limitation and compute interatomic forces and other deri
 vatives in quantum Monte Carlo with the same numerical scaling as computin
 g the energy alone in the sampling process.  We demonstrate the computatio
 nal gain on linear polyenes up to C60H62 and further discuss the combinati
 on of our optimization scheme with different choices of many-body wave fun
 ctions for the fast and accurate computation of structural properties in q
 uantum Monte Carlo.\n
LOCATION:Department of Chemistry\, Cambridge\, Unilever lecture theatre
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