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Speaker: Nick Blunt (University of Cambridge)
Quantum Monte Carlo approaches to solving the electronic structure problem
Recent years have seen significant interest in using quantum Monte Carlo (QMC) methods to perform high-accuracy calculations in electronic structure theory and quantum chemistry. In this talk I will give an overview of two such QMC methods: full configuration interaction quantum Monte Carlo (FCIQMC) and density matrix quantum Monte Carlo (DMQMC). FCIQMC was introduced in 2009, and has since undergone a number of developments, including adaptations for excited-state and dynamical properties, as well as semi-stochastic and perturbative improvements. I will give an overview of this method and these various developments, in addition to example applications. I will then discuss DMQMC, a closely-related approach that performs sampling of the exact thermal density matrix, allowing access to quite general finite-temperature properties. Lastly I will describe the codes in which these methods are implemented, discussing some of our experiences and practices in these projects.