A Hessian-Free Method to Prevent Zero-Point Energy Leakage in Classical Trajectories.
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DOI: 10.1021/acs.jctc.2c00216
Abstract: The problem associated with the zero-point energy (ZPE) leak in classical trajectory calculations is well known. Since ZPE is a manifestation of the quantum uncertainty principle, there are no restrictions on energy during the classical… read more here.
Keywords: prevent; energy; zero point; zpe ... See more keywords