Strongly Constrained and Appropriately Normed Semilocal Density Functional

被引:2829
作者
Sun, Jianwei [1 ]
Ruzsinszky, Adrienn [1 ]
Perdew, John P. [1 ,2 ]
机构
[1] Temple Univ, Dept Phys, Philadelphia, PA 19122 USA
[2] Temple Univ, Dept Chem, Philadelphia, PA 19122 USA
基金
美国国家科学基金会;
关键词
GENERALIZED GRADIENT APPROXIMATION; EXCHANGE-CORRELATION ENERGY; ELECTRON-GAS; MOLECULES; ACCURATE; SOLIDS; ATOMS; EXPANSION;
D O I
10.1103/PhysRevLett.115.036402
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
The ground-state energy, electron density, and related properties of ordinary matter can be computed efficiently when the exchange-correlation energy as a functional of the density is approximated semilocally. We propose the first meta-generalized-gradient approximation (meta-GGA) that is fully constrained, obeying all 17 known exact constraints that a meta-GGA can. It is also exact or nearly exact for a set of "appropriate norms," including rare-gas atoms and nonbonded interactions. This strongly constrained and appropriately normed meta-GGA achieves remarkable accuracy for systems where the exact exchange-correlation hole is localized near its electron, and especially for lattice constants and weak interactions.
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页数:6
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