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231226s2023 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.27058
|2 doi
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|a pubmed24n1169.xml
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|a (DE-627)NLM350764875
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|a (NLM)36564979
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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1 |
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|a Hanasaki, Kota
|e verfasserin
|4 aut
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|a Implementation of real-time TDDFT for periodic systems in the open-source PySCF software package
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|c 2023
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|a Text
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 24.02.2023
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|a Date Revised 24.02.2023
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2022 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.
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|a 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
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|a Journal Article
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|a Gaussian basis
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|a electron dynamics
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|a electron transfer
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|a periodic systems
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|a photophysics
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|a real-time time-dependent density functional theory
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|a Ali, Zulfikhar A
|e verfasserin
|4 aut
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|a Choi, Min
|e verfasserin
|4 aut
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|a Del Ben, Mauro
|e verfasserin
|4 aut
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|a Wong, Bryan M
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 44(2023), 9 vom: 05. Apr., Seite 980-987
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:44
|g year:2023
|g number:9
|g day:05
|g month:04
|g pages:980-987
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|u http://dx.doi.org/10.1002/jcc.27058
|3 Volltext
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