Long-range contribution to the exchange-correlation kernel of time-dependent density functional theory

S. Botti; F. Sottile; N. Vast; H. Weissker; A. Rubio; R. Sole; R.W. Godby; V. Olevano; L. Reining; G. Onida

doi:10.1103/PhysRevB.69.155112

Long-range contribution to the exchange-correlation kernel of time-dependent density functional theory

S. Botti, F. Sottile, N. Vast, H. Weissker, A. Rubio, R. Sole, R.W. Godby, V. Olevano, L. Reining, G. Onida

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

Abstract

We discuss the effects of a static long-range contribution -alpha/q(2) to the exchange-correlation kernel f(xc)(q) of time-dependent density functional theory. We show that the optical absorption spectrum of solids exhibiting a strong continuum excitonic effect is considerably improved with respect to calculations where the adiabatic local-density approximation is used. We discuss the limitations of this simple approach, and in particular that the same improvement cannot be found for the whole spectral range including the valence plasmons and bound excitons. On the other hand, we also show that within the range of validity of the method, the parameter alpha depends linearly on the inverse of the dielectric constant, and we demonstrate that this fact can be used to predict continuum excitonic effects in semiconductors. Results are shown for the real and imaginary part of the dielectric function of Si, GaAs, AlAs, diamond, MgO, SiC and Ge, and for the loss function of Si.

Original language	English
Article number	155112
Pages (from-to)	-
Number of pages	14
Journal	Physical Review B
Volume	69
Issue number	15
DOIs	https://doi.org/10.1103/PhysRevB.69.155112
Publication status	Published - Apr 2004

Bibliographical note

Keywords

ELECTRON-HOLE EXCITATIONS
INTERBAND CRITICAL-POINTS
QUASI-PARTICLE THEORY
TEMPERATURE-DEPENDENCE
DIELECTRIC FUNCTION
OPTICAL-PROPERTIES
REFRACTIVE-INDEX
SILICON
SEMICONDUCTORS
SPECTRA

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10.1103/PhysRevB.69.155112

Cite this

@article{3f4ceb567abb4615a55e1e7dabd08b29,

title = "Long-range contribution to the exchange-correlation kernel of time-dependent density functional theory",

abstract = "We discuss the effects of a static long-range contribution -alpha/q(2) to the exchange-correlation kernel f(xc)(q) of time-dependent density functional theory. We show that the optical absorption spectrum of solids exhibiting a strong continuum excitonic effect is considerably improved with respect to calculations where the adiabatic local-density approximation is used. We discuss the limitations of this simple approach, and in particular that the same improvement cannot be found for the whole spectral range including the valence plasmons and bound excitons. On the other hand, we also show that within the range of validity of the method, the parameter alpha depends linearly on the inverse of the dielectric constant, and we demonstrate that this fact can be used to predict continuum excitonic effects in semiconductors. Results are shown for the real and imaginary part of the dielectric function of Si, GaAs, AlAs, diamond, MgO, SiC and Ge, and for the loss function of Si.",

keywords = "ELECTRON-HOLE EXCITATIONS, INTERBAND CRITICAL-POINTS, QUASI-PARTICLE THEORY, TEMPERATURE-DEPENDENCE, DIELECTRIC FUNCTION, OPTICAL-PROPERTIES, REFRACTIVE-INDEX, SILICON, SEMICONDUCTORS, SPECTRA",

author = "S. Botti and F. Sottile and N. Vast and H. Weissker and A. Rubio and R. Sole and R.W. Godby and V. Olevano and L. Reining and G. Onida",

note = "{\textcopyright} 2004 American Physical Society.",

year = "2004",

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doi = "10.1103/PhysRevB.69.155112",

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T1 - Long-range contribution to the exchange-correlation kernel of time-dependent density functional theory

AU - Botti, S.

AU - Sottile, F.

AU - Vast, N.

AU - Weissker, H.

AU - Rubio, A.

AU - Sole, R.

AU - Godby, R.W.

AU - Olevano, V.

AU - Reining, L.

AU - Onida, G.

PY - 2004/4

Y1 - 2004/4

N2 - We discuss the effects of a static long-range contribution -alpha/q(2) to the exchange-correlation kernel f(xc)(q) of time-dependent density functional theory. We show that the optical absorption spectrum of solids exhibiting a strong continuum excitonic effect is considerably improved with respect to calculations where the adiabatic local-density approximation is used. We discuss the limitations of this simple approach, and in particular that the same improvement cannot be found for the whole spectral range including the valence plasmons and bound excitons. On the other hand, we also show that within the range of validity of the method, the parameter alpha depends linearly on the inverse of the dielectric constant, and we demonstrate that this fact can be used to predict continuum excitonic effects in semiconductors. Results are shown for the real and imaginary part of the dielectric function of Si, GaAs, AlAs, diamond, MgO, SiC and Ge, and for the loss function of Si.

AB - We discuss the effects of a static long-range contribution -alpha/q(2) to the exchange-correlation kernel f(xc)(q) of time-dependent density functional theory. We show that the optical absorption spectrum of solids exhibiting a strong continuum excitonic effect is considerably improved with respect to calculations where the adiabatic local-density approximation is used. We discuss the limitations of this simple approach, and in particular that the same improvement cannot be found for the whole spectral range including the valence plasmons and bound excitons. On the other hand, we also show that within the range of validity of the method, the parameter alpha depends linearly on the inverse of the dielectric constant, and we demonstrate that this fact can be used to predict continuum excitonic effects in semiconductors. Results are shown for the real and imaginary part of the dielectric function of Si, GaAs, AlAs, diamond, MgO, SiC and Ge, and for the loss function of Si.

KW - ELECTRON-HOLE EXCITATIONS

KW - INTERBAND CRITICAL-POINTS

KW - QUASI-PARTICLE THEORY

KW - TEMPERATURE-DEPENDENCE

KW - DIELECTRIC FUNCTION

KW - OPTICAL-PROPERTIES

KW - REFRACTIVE-INDEX

KW - SILICON

KW - SEMICONDUCTORS

KW - SPECTRA

U2 - 10.1103/PhysRevB.69.155112

DO - 10.1103/PhysRevB.69.155112

M3 - Article

SN - 1098-0121

VL - 69

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JO - Physical Review B

JF - Physical Review B

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