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SUMMARY:Stochastic and non-unitary Quantum Chemistry - Ali Alavi\, Departm
 ent of Chemistry\, Cambridge
DTSTART:20191113T141500Z
DTEND:20191113T151500Z
UID:TALK132583@talks.cam.ac.uk
CONTACT:Francesca Chadha-Day
DESCRIPTION:One of the major problems of quantum chemistry is how to appro
 ximate\naccurately (ground or excited-state) solutions to the many-electro
 n\nSchrödinger equation\, as appropriate for molecules. The difficulty \n
 arises from the combinatorially large Hilbert spaces which must be account
 ed for in describing correlated wavefunctions\, and the fact that the wave
 functions of interest are Fermionic in nature. We will outline our work in
  this area\, namely a stochastic methodology to sample such Fermionic spac
 es (which means tackling the Fermion sign problem)\, as well as non-unitar
 y transformations of the Schrödinger Hamiltonian which compactify the res
 ulting solution\, enabling very high accuracy solutions to be obtained in 
 relatively small basis sets.\n
LOCATION:MR2\, Centre for Mathematical Sciences
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