Dielectric properties and excitons for extended systems from hybrid functionals

Joachim Paier; Martijn Marsman; Georg Kresse

doi:10.1103/PhysRevB.78.121201

Dielectric properties and excitons for extended systems from hybrid functionals

Joachim Paier, Martijn Marsman, Georg Kresse

Computergestützte Materialphysik

Veröffentlichungen: Beitrag in Fachzeitschrift › Artikel › Peer Reviewed

Abstract

We have calculated static and dynamic response properties for several semiconducting and insulating solids using hybrid functionals, which admix a small fraction of nonlocal Fock exchange to an otherwise semilocal density functional. The calculated static and dynamic properties are clearly improved compared to conventional semilocal density functionals; in particular the oscillator strength at low energy excitations is well described.

Originalsprache	Englisch
Aufsatznummer	121201(R)
Seitenumfang	4
Fachzeitschrift	Physical Review B
Jahrgang	78
DOIs	https://doi.org/10.1103/PhysRevB.78.121201
Publikationsstatus	Veröffentlicht - 2008

ÖFOS 2012

103015 Kondensierte Materie

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10.1103/PhysRevB.78.121201

Zitationsweisen

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abstract = "We have calculated static and dynamic response properties for several semiconducting and insulating solids using hybrid functionals, which admix a small fraction of nonlocal Fock exchange to an otherwise semilocal density functional. The calculated static and dynamic properties are clearly improved compared to conventional semilocal density functionals; in particular the oscillator strength at low energy excitations is well described.",

author = "Joachim Paier and Martijn Marsman and Georg Kresse",

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AU - Kresse, Georg

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N2 - We have calculated static and dynamic response properties for several semiconducting and insulating solids using hybrid functionals, which admix a small fraction of nonlocal Fock exchange to an otherwise semilocal density functional. The calculated static and dynamic properties are clearly improved compared to conventional semilocal density functionals; in particular the oscillator strength at low energy excitations is well described.

AB - We have calculated static and dynamic response properties for several semiconducting and insulating solids using hybrid functionals, which admix a small fraction of nonlocal Fock exchange to an otherwise semilocal density functional. The calculated static and dynamic properties are clearly improved compared to conventional semilocal density functionals; in particular the oscillator strength at low energy excitations is well described.

U2 - 10.1103/PhysRevB.78.121201

DO - 10.1103/PhysRevB.78.121201

M3 - Article

SN - 1098-0121

VL - 78

JO - Physical Review B

JF - Physical Review B

M1 - 121201(R)

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Dielectric properties and excitons for extended systems from hybrid functionals

Abstract

ÖFOS 2012

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