Exchange-correlation kernels for excited states in solids

被引:27
作者
Tatarczyk, K [1 ]
Schindlmayr, A [1 ]
Scheffler, M [1 ]
机构
[1] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany
关键词
D O I
10.1103/PhysRevB.63.235106
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The performance of several common approximations for the exchange-correlation kernel within time-dependent density-functional theory is tested for elementary excitations in the homogeneous electron gas. Although the adiabatic local-density approximation gives a reasonably good account of the plasmon dispersion, systematic errors are pointed out and traced to the neglect of the wave-vector dependence. Kernels optimized for atoms are found to perform poorly in extended systems due to an incorrect behavior in the long-wavelength limit, leading to quantitative deviations that significantly exceed the experimental error bars for the plasmon dispersion in the alkali metals.
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页数:7
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