Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 35(25), p. 23467-23476, 2023
DOI: 10.1039/d3cp03515h
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Energy-conserving molecular dynamics is not energy conserving
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Abstract
Molecular dynamics is often simulation-energy conserving but the quality of calculations is still unsatisfactory. It is more conducive to focus on evaluating and improving the theoretical best estimate of total-energy time evolution.