物理
密度泛函理论
晶格常数
格子(音乐)
基态
广义相对论的精确解
统计物理学
量子力学
凝聚态物理
声学
衍射
作者
Jianwei Sun,Adrienn Ruzsinszky,John P. Perdew
标识
DOI:10.1103/physrevlett.115.036402
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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