Velocity-Gauge Real-Time Time-Dependent Density Functional Tight-Binding for Large-Scale Condensed Matter Systems

[Image: see text] We present a new velocity-gauge real-time, time-dependent density functional tight-binding (VG-rtTDDFTB) implementation in the open-source DFTB+ software package (https://dftbplus.org) for probing electronic excitations in large, condensed matter systems. Our VG-rtTDDFTB approach e...

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Detalles Bibliográficos
Autores principales: Xu, Qiang, Del Ben, Mauro, Sait Okyay, Mahmut, Choi, Min, Ibrahim, Khaled Z., Wong, Bryan M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10688181/
https://www.ncbi.nlm.nih.gov/pubmed/37955975
http://dx.doi.org/10.1021/acs.jctc.3c00689

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10688181/
https://www.ncbi.nlm.nih.gov/pubmed/37955975
http://dx.doi.org/10.1021/acs.jctc.3c00689

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