Long-wavelength behavior of the exchange-correlation kernel in the Kohn-Sham theory of periodic systems

被引：117

作者：

Ghosez, P ^{[1
]}

Gonze, X ^{[1
]}

Godby, RW ^{[1
]}

机构：

[1] UNIV YORK, DEPT PHYS, YORK YO1 5DD, N YORKSHIRE, ENGLAND

来源：

PHYSICAL REVIEW B | 1997年 / 56卷 / 20期

关键词：

D O I：

10.1103/PhysRevB.56.12811

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The polarization dependence of the exchange-correlation (re) energy functional of periodic insulators within Kohn-Sham (KS) density-functional theory requires a O(1/q(2)) divergence in the re kernel for small vectors q. This behavior, exemplified for a one-dimensional model semiconductor, is also observed when an insulator happens to be described asa KS metal, or vice versa. Although it can occur in the exchange-only kernel, it is not found in the usual local, semilocal, or even nonlocal approximations to KS theory. We also show that the test-charge and. electronic definitions of the macroscopic dielectric constant differ from one another in exact KS theory, but are equivalent in the above-mentioned approximations.

引用

页码：12811 / 12817

页数：7

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