Cost-Efficient High-Resolution Linear Absorption Spectra through Extrapolating the Dipole Moment from Real-Time Time-Dependent Electronic-Structure Theory

[Image: see text] We present a novel function fitting method for approximating the propagation of the time-dependent electric dipole moment from real-time electronic structure calculations. Real-time calculations of the electronic absorption spectrum require discrete Fourier transforms of the electr...

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Detalles Bibliográficos
Autores principales: Hauge, Eirill, Kristiansen, Håkon Emil, Konecny, Lukas, Kadek, Marius, Repisky, Michal, Pedersen, Thomas Bondo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10653104/
https://www.ncbi.nlm.nih.gov/pubmed/37874968
http://dx.doi.org/10.1021/acs.jctc.3c00727

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