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SUMMARY:Excited-state calculations in FCIQMC - Nicholas Blunt (Chemistry)
DTSTART:20150701T104000Z
DTEND:20150701T110000Z
UID:TALK60015@talks.cam.ac.uk
CONTACT:Dr. Mike Towler
DESCRIPTION:I present an approach to calculate accurate excited-state prop
 erties from the full configuration interaction quantum Monte Carlo (FCIQMC
 ) method. The approach involves performing multiple FCIQMC simulations whi
 ch are kept orthogonal by a Gram-Schmidt procedure\, and seems to introduc
 e no noticeable bias. I begin with a brief overview of the FCIQMC method b
 efore presenting our approach for sampling excited states\, and finally pr
 esent an application to the carbon dimer in multiple basis sets.
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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