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Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26989
Abstract: An approximate approach to quantum vibrational dynamics, “Brownian chain molecular dynamics (BCMD),” is proposed to alleviate the chain resonance and curvature problems in the imaginary time‐based path integral (PI) simulation. Here the non‐centroid velocity is…
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Keywords:
path integral;
molecular dynamics;
quantum vibrational;
vibrational dynamics ... See more keywords