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Towards improved exact exchange functionals relying on GW quasiparticle methods for parametrization

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Towards improved exact exchange functionals relying on GW quasiparticle methods for parametrization. / Zolyomi, Viktor; Kurti, Jeno.

In: Physical review B, Vol. 92, No. 3, 035150, 15.07.2015.

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@article{61b03354c45a486e826594cbc4d279a6,
title = "Towards improved exact exchange functionals relying on GW quasiparticle methods for parametrization",
abstract = "We use fully self-consistent GW calculations on diamond and silicon carbide to reparametrize the Heyd-Scuseria-Ernzerhof (HSE) exact exchange density functional for use in band structure calculations of semiconductors and insulators. We show that the thus modified functional is able to calculate the band structure of bulk Si, Ge, GaAs, and CdTe with good quantitative accuracy at a significantly reduced computational cost as compared to GW methods, and also gives significantly improved band gap predictions in wide-gap ionic crystals as compared to the HSE06 parametrization. We discuss the limitations of this functional in low dimensions by calculating the band structures of single-layer hexagonal BN and MoS2, and by demonstrating that the diameter scaling of curvature induced band gaps in single-walled carbon nanotubes is still physically incorrect using our functional; we consider possible remedies to this problem.",
author = "Viktor Zolyomi and Jeno Kurti",
year = "2015",
month = jul,
day = "15",
doi = "10.1103/PhysRevB.92.035150",
language = "English",
volume = "92",
journal = "Physical Review B: Condensed Matter and Materials Physics",
issn = "1098-0121",
publisher = "AMER PHYSICAL SOC",
number = "3",

}

RIS

TY - JOUR

T1 - Towards improved exact exchange functionals relying on GW quasiparticle methods for parametrization

AU - Zolyomi, Viktor

AU - Kurti, Jeno

PY - 2015/7/15

Y1 - 2015/7/15

N2 - We use fully self-consistent GW calculations on diamond and silicon carbide to reparametrize the Heyd-Scuseria-Ernzerhof (HSE) exact exchange density functional for use in band structure calculations of semiconductors and insulators. We show that the thus modified functional is able to calculate the band structure of bulk Si, Ge, GaAs, and CdTe with good quantitative accuracy at a significantly reduced computational cost as compared to GW methods, and also gives significantly improved band gap predictions in wide-gap ionic crystals as compared to the HSE06 parametrization. We discuss the limitations of this functional in low dimensions by calculating the band structures of single-layer hexagonal BN and MoS2, and by demonstrating that the diameter scaling of curvature induced band gaps in single-walled carbon nanotubes is still physically incorrect using our functional; we consider possible remedies to this problem.

AB - We use fully self-consistent GW calculations on diamond and silicon carbide to reparametrize the Heyd-Scuseria-Ernzerhof (HSE) exact exchange density functional for use in band structure calculations of semiconductors and insulators. We show that the thus modified functional is able to calculate the band structure of bulk Si, Ge, GaAs, and CdTe with good quantitative accuracy at a significantly reduced computational cost as compared to GW methods, and also gives significantly improved band gap predictions in wide-gap ionic crystals as compared to the HSE06 parametrization. We discuss the limitations of this functional in low dimensions by calculating the band structures of single-layer hexagonal BN and MoS2, and by demonstrating that the diameter scaling of curvature induced band gaps in single-walled carbon nanotubes is still physically incorrect using our functional; we consider possible remedies to this problem.

U2 - 10.1103/PhysRevB.92.035150

DO - 10.1103/PhysRevB.92.035150

M3 - Journal article

VL - 92

JO - Physical Review B: Condensed Matter and Materials Physics

JF - Physical Review B: Condensed Matter and Materials Physics

SN - 1098-0121

IS - 3

M1 - 035150

ER -