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TYC Lunctime Seminar: FCIQMC Simulations of Solids

9 May @ 12:00 pm 12:30 pm

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Christopher Bradley
Department of Physics, ICL

Abstract:Quantum Monte Carlo (QMC) refers to a set of stochastic methods used in solving quantum many-body problems. They have a rich history in solid-state physics, for instance in the production of very accurate benchmarks for better scaling methods like DFT. One such method is Full Configuration Interaction QMC (FCIQMC), which solves for the ground state of a system by evolving a population of walkers in a Hilbert space of Slater determinants. Unlike more popular Monte Carlo methods (e.g. Variational QMC, Diffusion QMC), it is not dependent upon the quality of an initial trial function nor does it rely on uncontrolled approximations. This has led to its success in energy calculations of molecular systems as well as in the uniform electron gas.

In this talk, I will give a brief summary of FCIQMC before going on to discuss its application to solids and its performance relative to other methods.

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