期刊
PHYSICAL REVIEW B
卷 86, 期 20, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.86.201104
关键词
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资金
- Swedish Research Council
- European Research Council [228074]
- Swedish Foundation for International Cooperation in Research and Higher Education
- Hungarian Scientific Research Fund [OTKA 84078]
- Goran Gustafsson Foundation
- European Research Council (ERC) [228074] Funding Source: European Research Council (ERC)
The flexibility of the common generalized gradient approximation for the exchange-correlation energy is investigated by monitoring the equilibrium volume of transition metals. It is shown that no universal gradient-level approximation yielding consistent errors for all metals exists. Based on an element-specific optimization, the concept of quasi-non-uniform gradient-level approximation is introduced. The strength of the scheme is demonstrated on several transition-metal alloys.
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