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Monte Carlo methods in ab initio quantum chemistry: FCIQMC and its precursors

Jared Weidman
Jared Weidman
Chemistry Building, Room 400
Physical Seminar

Abstract: Monte Carlo methods have been used in quantum chemistry for decades to obtain high-accuracy solutions to the electronic Schrodinger equation. These stochastic methods are useful due to their arbitrary accuracy and ease of implementation compared to deterministic methods. The recently-developed full configuration interaction quantum Monte Carlo (FCIQMC) method [Nature, 2013, 493 (7432), 365–370] is perhaps the most promising of these methods to date due to its ability to avoid the pitfalls inherent in its predecessors. A brief history of quantum Monte Carlo methods will be given along with a critical analysis of FCIQMC.

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