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

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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Bibliographic Details
Main Authors: Peiyu Cao, Jun Fang, Xingyu Gao, Fuyang Tian, Haifeng Song
Format: Article
Language:English
Published: Frontiers Media S.A. 2020-12-01
Series:Frontiers in Chemistry
Subjects:
first principles
Korringa–Kohn–Rostoker (KKR)
multiple scattering theory (MST)
full potential
elastic constants
Online Access:https://www.frontiersin.org/articles/10.3389/fchem.2020.590047/full

Internet

https://www.frontiersin.org/articles/10.3389/fchem.2020.590047/full

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