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

P Ghosez; X Gonze; R W Godby

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

P Ghosez, X Gonze, R W Godby

Physics

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English
Pages (from-to)	12811-12817
Number of pages	7
Journal	Physical Review B
Volume	56
Issue number	20
Publication status	Published - 15 Nov 1997

Keywords

POLARIZATION-FUNCTIONAL THEORY
DIELECTRIC MATRICES
DENSITY
SEMICONDUCTORS
ELECTRON
CONSTANT
SILICON

Cite this

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title = "Long-wavelength behavior of the exchange-correlation kernel in the Kohn-Sham theory of periodic systems",

abstract = "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.",

keywords = "POLARIZATION-FUNCTIONAL THEORY, DIELECTRIC MATRICES, DENSITY, SEMICONDUCTORS, ELECTRON, CONSTANT, SILICON",

author = "P Ghosez and X Gonze and Godby, {R W}",

year = "1997",

month = nov,

day = "15",

language = "English",

volume = "56",

pages = "12811--12817",

journal = "Physical Review B",

issn = "1098-0121",

publisher = "American Physical Society",

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TY - JOUR

T1 - Long-wavelength behavior of the exchange-correlation kernel in the Kohn-Sham theory of periodic systems

AU - Ghosez, P

AU - Gonze, X

AU - Godby, R W

PY - 1997/11/15

Y1 - 1997/11/15

N2 - 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.

AB - 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.

KW - POLARIZATION-FUNCTIONAL THEORY

KW - DIELECTRIC MATRICES

KW - DENSITY

KW - SEMICONDUCTORS

KW - ELECTRON

KW - CONSTANT

KW - SILICON

M3 - Article

SN - 1098-0121

VL - 56

SP - 12811

EP - 12817

JO - Physical Review B

JF - Physical Review B

IS - 20

ER -