Branching corrected surface hopping: Resetting wavefunction coefficients based on judgement of wave packet reflection

We present a new interpretation of the decoherence correction in surface hopping by examining the inconsistency of the traditional time-dependent Schrödinger equation and propose an elegant decoherence correction algorithm to deal with wave packet branching. In contrast to the widely used approaches...

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Veröffentlicht in:	The Journal of chemical physics 2019-04, Vol.150 (16), p.164101-164101
Hauptverfasser:	Xu, Jiabo, Wang, Linjun
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Atmospheric pressure Computer simulation Physics Schrodinger equation Time dependence Two dimensional models Wave reflection
Online-Zugang:	Volltext
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