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SUMMARY:Reviving an old idea of Boys and Handy: the transcorrelated method
  in the context of FCIQMC - Professor Ali Alavi\, University of Cambridge
DTSTART:20190508T131500Z
DTEND:20190508T141500Z
UID:TALK115330@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Over fifty years ago\, Boys and Handy (of this department) pro
 posed a non-unitary similarity transformation\nof the Schrodinger Hamilton
 ian\, as a means to tackle the\nelectron correlation problem. The resultin
 g Hamiltonian is non-Hermitian\, and their idea\nran into severe technical
  difficulties due to optimisations problems within a Slater-Jastrow\nframe
 work. We re-visit their idea\, using FCIQMC to solve the resulting effecti
 ve Hamiltonian.\nWe show that this approach obviates the difficulties they
  encountered\,\nas well as resulting in increased accuracy due to the FCI\
 nnature of the method. The resulting methodology results in dramatically i
 mproved basis\nset convergence for ab initio Hamiltonians\, as well as bei
 ng applicable to strongly correlated\nelectronic systems.
LOCATION:Department of Chemistry\, Cambridge\, Unilever lecture theatre
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