Implementation of real‐time TDDFT for periodic systems in the open‐source PySCF software package

We present a new implementation of real‐time time‐dependent density functional theory (RT‐TDDFT) for calculating excited‐state dynamics of periodic systems in the open‐source Python‐based PySCF software package. Our implementation uses Gaussian basis functions in a velocity gauge formalism and can b...

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Veröffentlicht in:	Journal of computational chemistry Jg. 44; H. 9; S. 980 - 987
Hauptverfasser:	Hanasaki, Kota, Ali, Zulfikhar A., Choi, Min, Del Ben, Mauro, Wong, Bryan M.
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Hoboken, USA John Wiley & Sons, Inc 05.04.2023 Wiley Subscription Services, Inc
Schlagworte:	Basis functions Charge transfer Density functional theory electron dynamics electron transfer Gaussian basis Graphene Mathematical analysis Open source software periodic systems photophysics Programming languages Pulsed lasers real‐time time‐dependent density functional theory Software packages Time dependence Zinc oxide Gaussian basis electron dynamics periodic systems photophysics electron transfer real-time time-dependent density functional theory
ISSN:	0192-8651, 1096-987X, 1096-987X
Online-Zugang:	Volltext
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