期刊
JOURNAL OF CHEMICAL PHYSICS
卷 144, 期 13, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4944989
关键词
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资金
- National Natural Science Foundation of China [11274136, 11534003, 11404128]
- Changjiang Scholar of Ministry of Education
- China Postdoctoral Science Foundation [2015T80294, 2014M551181]
- MRSEC program [NSF-DMR 1121053]
- ConvEne IGERT program [NSF-DGE 0801627]
The local pseudopotential (LPP) is an important component of orbital-free density functional theory, a promising large-scale simulation method that can maintain information on a material's electron state. The LPP is usually extracted from solid-state density functional theory calculations, thereby it is difficult to assess its transferability to cases involving very different chemical environments. Here, we reveal a fundamental relation between the first-principles norm-conserving pseudopotential (NCPP) and the LPP. On the basis of this relationship, we demonstrate that the LPP can be constructed optimally from the NCPP for a large number of elements using the optimized effective potential method. Specially, our method provides a unified scheme for constructing and assessing the LPP within the framework of first-principles pseudopotentials. Our practice reveals that the existence of a valid LPP with high transferability may strongly depend on the element. (C) 2016 AIP Publishing LLC.
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