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SUMMARY:Using explicit correlation with FCIQMC - Jennifer Kersten
DTSTART:20160129T120000Z
DTEND:20160129T124000Z
UID:TALK62923@talks.cam.ac.uk
CONTACT:Alex Thom
DESCRIPTION:The Full Configuration Interaction Quantum Monte Carlo (FCIQMC
 ) method determines the ground state solution of the electronic Schröding
 er equation stochastically by simulating a population of walkers in a spac
 e of Slater determinants that is constructed from a finite orbital basis s
 et (OBS). Within the given OBS\, the FCIQMC method has proved to provide n
 ear-exact solutions. However\, due to computational limitations\, the size
  of the OBS is necessarily restricted\, and therefore\, the FCIQMC method 
 suffers from the basis set incompleteness error. This error can be reduced
  efficiently by combining FCIQMC with explicitly correlated methods\, such
  as the canonical transcorrelated theory and R12 techniques. 
LOCATION:Unilever Lecture Theatre\, Department of Chemistry
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