most citedGeneral analytical nuclear force and molecular potential energy surface from full configuration interaction quantum Monte Carlo

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physics.chem-ph2022★ 1 cited

General analytical nuclear force and molecular potential energy surface from full configuration interaction quantum Monte Carlo

Tonghuan Jiang, Wei Fang, Ali Alavi +1

Full configuration interaction quantum Monte Carlo (FCIQMC) is a state-of-the-art stochastic electronic structure method, providing a methodology to compute FCI-level state energie…