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Tests on the Accuracy and Scalability of the Full-Potential DFT Method Based on Multiple Scattering Theory

We investigate a reduced scaling full-potential DFT method based on the multiple scattering theory (MST) code MuST, which is released online (https://github.com/mstsuite/MuST) very recently. First, we test the accuracy by calculating structural properties of typical body-centered cubic (BCC) metals...

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Detalles Bibliográficos
Autores principales:	Cao, Peiyu, Fang, Jun, Gao, Xingyu, Tian, Fuyang, Song, Haifeng
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Frontiers Media S.A. 2020
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7746799/ https://www.ncbi.nlm.nih.gov/pubmed/33344416 http://dx.doi.org/10.3389/fchem.2020.590047

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