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In Situ Pseudopotentials for Electronic Structure Theory

[Image: see text] We present a general method of constructing in situ pseodopotentials from first-principles, all-electron, and full-potential electronic structure calculations of a solid. The method is applied to bcc Na, at low-temperature equilibrium volume. The essential steps of the method invol...

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Detalles Bibliográficos
Autores principales:	Björnson, Kristofer, Wills, John Michael, Alouani, Mebarek, Grånäs, Oscar, Thunström, Patrik, Ong, Chin Shen, Eriksson, Olle
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8287559/ https://www.ncbi.nlm.nih.gov/pubmed/34295450 http://dx.doi.org/10.1021/acs.jpcc.1c04791

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