Quasi-non-uniform gradient-level exchange-correlation approximation for metals and alloys

被引：18
|
作者：
Levamaki, H. [1 ,2 ]
Punkkinen, M. P. J. [1 ,2 ]
Kokko, K. [1 ,2 ]
Vitos, L. [3 ,4 ,5 ]
机构：
[1] Univ Turku, Dept Phys & Astron, FI-20014 Turku, Finland
[2] Univ Turku, Ctr Mat & Surfaces MatSurf, FI-20014 Turku, Finland
[3] Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden
[4] Uppsala Univ, Div Mat Theory, Dept Phys & Astron, SE-751210 Uppsala, Sweden
[5] Wigner Res Ctr Phys, Res Inst Solid State Phys & Opt, H-1525 Budapest, Hungary
来源：
PHYSICAL REVIEW B | 2012年 / 86卷 / 20期
基金：
欧洲研究理事会; 瑞典研究理事会; 匈牙利科学研究基金会;
关键词：
POTENTIAL MODEL;
D O I：
10.1103/PhysRevB.86.201104
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
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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页数：5
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