NEXMD v2.0 Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations

We present NEXMD version 2.0, the second release of the NEXMD (Nonadiabatic EXcited-state Molecular Dynamics) software package. Across a variety of new features, NEXMD v2.0 incorporates new implementations of two hybrid quantum-classical dynamics methods, namely, Ehrenfest dynamics (EHR) and the Ab-...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Journal of chemical theory and computation 2023-08, Vol.19 (16), p.5356-5368
Hauptverfasser:	Freixas, Victor M., Malone, Walter, Li, Xinyang, Song, Huajing, Negrin-Yuvero, Hassiel, Pérez-Castillo, Royle, White, Alexander, Gibson, Tammie R., Makhov, Dmitry V., Shalashilin, Dmitrii V., Zhang, Yu, Fedik, Nikita, Kulichenko, Maksim, Messerly, Richard, Mohanam, Luke Nambi, Sharifzadeh, Sahar, Bastida, Adolfo, Mukamel, Shaul, Fernandez-Alberti, Sebastian, Tretiak, Sergei
Format:	Artikel
Sprache:	eng
Schlagworte:	Cloning Couplings Dynamics Excitation Molecular dynamics Organic chemistry Software packages
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!