Path integral Brownian chain molecular dynamics: A simple approximation of quantum vibrational dynamics
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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… read more here.
Keywords: path integral; molecular dynamics; quantum vibrational; vibrational dynamics ... See more keywords