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|a 10.1002/jcc.26989
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|a eng
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|a Shiga, Motoyuki
|e verfasserin
|4 aut
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|a Path integral Brownian chain molecular dynamics
|b A simple approximation of quantum vibrational dynamics
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|c 2022
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|a Text
|b txt
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Revised 19.09.2022
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2022 Wiley Periodicals LLC.
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|a 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 randomized at each step when solving the equation of motion of path integral molecular dynamics. This leads to a combination of the Newton equation and the overdamped Langevin equation for the centroid and non-centroid variables, respectively. BCMD shares the basic properties of other PI approaches such as centroid and ring polymer molecular dynamics: It gives the correct Kubo-transformed correlation function at short times, conserves the time symmetry, has the correct high-temperature/classical limits, gives exactly the position and velocity autocorrelations of harmonic oscillator systems, and does not have the zero-point leakage problem. Numerical tests were done on simple molecular models and liquid water. On-the-fly ab initio BCMD simulations were performed for the protonated water cluster, H 5 O 2 + , and its isotopologue, D 5 O 2 +
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|a Journal Article
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|a ab initio simulations
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|a molecular dynamics
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|a path integral simulations
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|a semiclassical theory
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|a vibrational dynamics
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 43(2022), 27 vom: 15. Okt., Seite 1864-1879
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|g pages:1864-1879
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|u http://dx.doi.org/10.1002/jcc.26989
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