koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

[Image: see text] Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity condition to the entire electronic...

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Detalles Bibliográficos
Autores principales: Linscott, Edward B., Colonna, Nicola, De Gennaro, Riccardo, Nguyen, Ngoc Linh, Borghi, Giovanni, Ferretti, Andrea, Dabo, Ismaila, Marzari, Nicola
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10601481/
https://www.ncbi.nlm.nih.gov/pubmed/37610300
http://dx.doi.org/10.1021/acs.jctc.3c00652

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