Fast quasi-centroid molecular dynamics

We describe a fast implementation of the quasi-centroid molecular dynamics (QCMD) method in which the quasi-centroid potential of mean force is approximated as a separable correction to the classical interaction potential. This correction is obtained by first calculating quasi-centroid radial and an...

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Bibliographische Detailangaben

Veröffentlicht in:	The Journal of chemical physics 2021-12, Vol.155 (23), p.231101-231101
Hauptverfasser:	Fletcher, Theo, Zhu, Andrew, Lawrence, Joseph E., Manolopoulos, David E.
Format:	Artikel
Sprache:	eng
Schlagworte:	Ammonia Angular distribution Centroids Distribution functions Mathematical analysis Molecular dynamics Physics Quantum mechanics Vapor phases Vibrational spectra
Online-Zugang:	Volltext
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