局部密度近似
含时密度泛函理论
密度泛函理论
物理
Born–Huang近似
高频近似
统计物理学
量子力学
近似误差
数学
数学分析
散射
作者
Jianmin Tao,Giovanni Vignale
标识
DOI:10.1103/physrevlett.97.036403
摘要
Approximations for the ground-state exchange-correlation potential of density-functional theory have reached a high level of sophistication. By contrast, time- or frequency-dependent exchange-correlation potentials are still being treated in a local approximation. Here we propose a novel approximation scheme, which effectively brings the power of the generalized gradient approximation (GGA) and meta-GGA to time-dependent density-functional theory. The theory should allow a more accurate treatment of strongly inhomogeneous electronic systems (e.g. molecular junctions) while remaining essentially exact for slowly varying densities and slowly varying external potentials.
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