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Implementation and Validation of Constrained Density Functional Theory Forces in the CP2K Package

[Image: see text] Constrained density functional theory (CDFT) is a powerful tool for the prediction of electron transfer parameters in condensed phase simulations at a reasonable computational cost. In this work we present an extension to CDFT in the popular mixed Gaussian/plane wave electronic str...

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Detalles Bibliográficos
Autores principales:	Ahart, Christian S., Rosso, Kevin M., Blumberger, Jochen
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9281399/ https://www.ncbi.nlm.nih.gov/pubmed/35700315 http://dx.doi.org/10.1021/acs.jctc.2c00284

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