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
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Zusammenfassung: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 be applied to periodic surfaces, condensed‐phase, and molecular systems. As representative benchmark applications, we present optical absorption calculations of various molecular and bulk systems and a real‐time simulation of field‐induced dynamics of a (ZnO)4 molecular cluster on a periodic graphene sheet. We present representative calculations on optical response of solids to infinitesimal external fields as well as real‐time charge‐transfer dynamics induced by strong pulsed laser fields. Due to the widespread use of the Python language, our RT‐TDDFT implementation can be easily modified and provides a new capability in the PySCF code for real‐time excited‐state calculations of chemical and material systems. Real‐time electron dynamics of (ZnO)4 molecular clusters on a periodic graphene sheet irradiated by an external light source.
Bibliographie:Funding information
U.S. Department of Energy
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ISSN:0192-8651
1096-987X
1096-987X
DOI:10.1002/jcc.27058