Stochastic and non-unitary Quantum Chemistry

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• Ali Alavi, Department of Chemistry, Cambridge
• Wednesday 13 November 2019, 14:15-15:15
• MR2, Centre for Mathematical Sciences.

If you have a question about this talk, please contact Francesca Chadha-Day.

One of the major problems of quantum chemistry is how to approximate accurately (ground or excited-state) solutions to the many-electron Schrödinger equation, as appropriate for molecules. The difficulty arises from the combinatorially large Hilbert spaces which must be accounted for in describing correlated wavefunctions, and the fact that the wavefunctions of interest are Fermionic in nature. We will outline our work in this area, namely a stochastic methodology to sample such Fermionic spaces (which means tackling the Fermion sign problem), as well as non-unitary transformations of the Schrödinger Hamiltonian which compactify the resulting solution, enabling very high accuracy solutions to be obtained in relatively small basis sets.

This talk is part of the Theoretical Physics Colloquium series.

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