General Analytical Nuclear Forces and Molecular Potential Energy Surface from Full Configuration Interaction Quantum Monte Carlo.
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DOI: 10.1021/acs.jctc.2c00440
Abstract: The 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 energies of molecular systems within a quantum chemical basis. However, especially to probe… read more here.
Keywords: nuclear forces; energy; interaction quantum; configuration interaction ... See more keywords