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 et al. [Phys. Chem. Chem. Phys. 16, 25883 (2014)], which is a multidimensional extension of the Zhu-Nakamura theory with a practical diabatic gradient estimation algorithm. In our modificatio...

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Veröffentlicht in:	The Journal of chemical physics 2018-12, Vol.149 (24), p.244117-244117
Hauptverfasser:	Hanasaki, Kota, Kanno, Manabu, Niehaus, Thomas A., Kono, Hirohiko
Format:	Artikel
Sprache:	eng
Schlagworte:	Adiabatic flow Algorithms Biomolecules Chemical Sciences Engineering Sciences Interpolation Mathematical models Molecular dynamics Physics Potential energy Robustness (mathematics)
Online-Zugang:	Volltext
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