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

Internet

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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