An efficient approximate algorithm for nonadiabatic molecular dynamics

We propose a modification to the nonadiabatic surface hopping calculation method formulated in a paper by Yu [Phys. Chem. Chem. Phys. , 25883 (2014)], which is a multidimensional extension of the Zhu-Nakamura theory with a practical diabatic gradient estimation algorithm. In our modification, their...

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Bibliographic Details

Published in:	The Journal of chemical physics Vol. 149; no. 24; p. 244117
Main Authors:	Hanasaki, Kota, Kanno, Manabu, Niehaus, Thomas A, Kono, Hirohiko
Format:	Journal Article
Language:	English
Published:	United States 28.12.2018
ISSN:	1089-7690, 1089-7690
Online Access:	Get more information
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