Excited-state calculations in FCIQMC

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• Nicholas Blunt (Chemistry)
• Wednesday 01 July 2015, 11:40-12:00
• TCM Seminar Room, Cavendish Laboratory.

If you have a question about this talk, please contact Dr. Mike Towler.

I present an approach to calculate accurate excited-state properties from the full configuration interaction quantum Monte Carlo (FCIQMC) method. The approach involves performing multiple FCIQMC simulations which are kept orthogonal by a Gram-Schmidt procedure, and seems to introduce no noticeable bias. I begin with a brief overview of the FCIQMC method before presenting our approach for sampling excited states, and finally present an application to the carbon dimer in multiple basis sets.

This talk is part of the Electronic Structure Discussion Group series.

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