缩放比例
线性比例尺
简单(哲学)
自旋密度
统计物理学
自旋(空气动力学)
局部密度近似
Kohn-Sham方程
量子力学
物理
电子结构
密度泛函理论
凝聚态物理
数学
热力学
几何学
大地测量学
认识论
哲学
地理
作者
John P. Perdew,Kieron Burke,Matthias Ernzerhof
标识
DOI:10.1103/physrevlett.77.3865
摘要
Generalized gradient approximations (GGA's) for the exchange-correlation energy improve upon the local spin density (LSD) description of atoms, molecules, and solids. We present a simple derivation of a simple GGA, in which all parameters (other than those in LSD) are fundamental constants. Only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked. Improvements over PW91 include an accurate description of the linear response of the uniform electron gas, correct behavior under uniform scaling, and a smoother potential.
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