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SUMMARY:Applying Stochastic Coupled Cluster Theory to the Solid State - Ch
 arlie Scott (University of Cambridge)
DTSTART:20161014T112000Z
DTEND:20161014T114000Z
UID:TALK68003@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Previous work applying quantum chemical methods to periodic sy
 stems has shown that the Coupled Cluster approximation can provide high-qu
 ality estimates of a variety of properties at polynomial cost\, in keeping
  with its performance in molecular systems. In this talk I describe the ex
 tension of stochastic solution of the coupled cluster equations to the sol
 id state\, enabling access to arbitrary truncation levels of the coupled c
 luster approximation in the solid state for the first time. I will also br
 iefly cover algorithmic insights provided by this work that shed light on 
 issues previously encountered within the implementation of SCCT and led to
  further reductions in memory requirements compared to conventional couple
 d cluster theory.
LOCATION:Unilever Lecture Theatre\,  Department of Chemistry
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