Nonempirical range-separated hybrid functionals for solids and molecules

Skone, Jonathan H.; Govoni, Marco; Galli, Giulia

doi:10.1103/PhysRevB.93.235106

Title: Nonempirical range-separated hybrid functionals for solids and molecules

Journal Article · Fri Jun 03 00:00:00 EDT 2016 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.93.235106· OSTI ID:1267148

Skone, Jonathan H. ^[1]; Govoni, Marco ^[1]; Galli, Giulia ^[2]

Univ. of Chicago, IL (United States). Inst. for Molecular Engineering; Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division
Univ. of Chicago, IL (United States). Inst. for Molecular Engineering; Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Divisionv

Dielectric-dependent hybrid (DDH) functionals were recently shown to yield accurate energy gaps and dielectric constants for a wide variety of solids, at a computational cost considerably less than that of GW calculations. The fraction of exact exchange included in the definition of DDH functionals depends (self-consistently) on the dielectric constant of the material. Here we introduce a range-separated (RS) version of DDH functionals where short and long-range components are matched using system dependent, non-empirical parameters. We show that RS DDHs yield accurate electronic properties of inorganic and organic solids, including energy gaps and absolute ionization potentials. Moreover, we show that these functionals may be generalized to finite systems.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOD; USDOE Office of Science (SC)

Grant/Contract Number:: AC02-06CH11357; FG02-06ER46262; AC02-05CH11231

OSTI ID:: 1267148

Alternate ID(s):: OSTI ID: 1255472

Journal Information:: Physical Review, B: Condensed Matter, Vol. 93, Issue 23; ISSN 0163-1829

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 112 works

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Screened hybrid meta-GGA exchange–correlation functionals for extended systems Jana, Subrata; Samal, Prasanjit Physical Chemistry Chemical Physics, Vol. 21, Issue 6 https://doi.org/10.1039/c8cp06715e	journal	January 2019
Perspective: Kohn-Sham density functional theory descending a staircase Yu, Haoyu S.; Li, Shaohong L.; Truhlar, Donald G. The Journal of Chemical Physics, Vol. 145, Issue 13 https://doi.org/10.1063/1.4963168	journal	October 2016
Determination of geometric and electronic structures of organic crystals from first principles: Role of the molecular configuration on the electronic structure Yanagisawa, Susumu; Hamada, Ikutaro Journal of Applied Physics, Vol. 121, Issue 4 https://doi.org/10.1063/1.4974844	journal	January 2017
Efficient lattice constants and energy bandgaps for condensed systems from a meta-GGA level screened range-separated hybrid functional Jana, Subrata; Patra, Abhilash; Samal, Prasanjit The Journal of Chemical Physics, Vol. 149, Issue 9 https://doi.org/10.1063/1.5037030	journal	September 2018
Local screened Coulomb correction approach to strongly correlated d -electron systems Wang, Yue-Chao; Jiang, Hong The Journal of Chemical Physics, Vol. 150, Issue 15 https://doi.org/10.1063/1.5089464	journal	April 2019
Characterization of NiFe oxyhydroxide electrocatalysts by integrated electronic structure calculations and spectroelectrochemistry Goldsmith, Zachary K.; Harshan, Aparna K.; Gerken, James B. Proceedings of the National Academy of Sciences, Vol. 114, Issue 12 https://doi.org/10.1073/pnas.1702081114	journal	March 2017
Assessing the performance of self-consistent hybrid functional for band gap calculation in oxide semiconductors He, Jiangang; Franchini, Cesare Journal of Physics: Condensed Matter, Vol. 29, Issue 45 https://doi.org/10.1088/1361-648x/aa867e	journal	October 2017
Effects of composition, crystal structure, and surface orientation on band alignment of divalent metal oxides: A first-principles study Hinuma, Yoyo; Kumagai, Yu; Tanaka, Isao Physical Review Materials, Vol. 2, Issue 12 https://doi.org/10.1103/physrevmaterials.2.124603	journal	December 2018
Comparing time-dependent density functional theory with many-body perturbation theory for semiconductors: Screened range-separated hybrids and the $G W$ plus Bethe-Salpeter approach Wing, Dahvyd; Haber, Jonah B.; Noff, Roy Physical Review Materials, Vol. 3, Issue 6 https://doi.org/10.1103/physrevmaterials.3.064603	journal	June 2019
Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites Bischoff, Thomas; Wiktor, Julia; Chen, Wei Physical Review Materials, Vol. 3, Issue 12 https://doi.org/10.1103/physrevmaterials.3.123802	journal	December 2019
Systematic study of the effect of HSE functional internal parameters on the electronic structure and band gap of a representative set of metal oxides Viñes, Francesc; Lamiel-García, Oriol; Chul Ko, Kyoung Journal of Computational Chemistry, Vol. 38, Issue 11 https://doi.org/10.1002/jcc.24744	journal	February 2017
Band alignment at surfaces and heterointerfaces of ${Al}_{2} O_{3}$ , ${Ga}_{2} O_{3}$ , ${In}_{2} O_{3}$ , and related group-III oxide polymorphs: A first-principles study Hinuma, Yoyo; Gake, Tomoya; Oba, Fumiyasu Physical Review Materials, Vol. 3, Issue 8 https://doi.org/10.1103/physrevmaterials.3.084605	journal	August 2019
Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites W., You,; K. -Z., Du,; V., Blum, The University of North Carolina at Chapel Hill University Libraries https://doi.org/10.17615/v5ra-ar75	text	January 2018
Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites Liu, Chi; Huhn, William; Du, Ke-Zhao arXiv https://doi.org/10.48550/arxiv.1803.07230	text	January 2018
Dielectric dependent hybrid functionals for heterogeneous materials Zheng, Huihuo; Govoni, Marco; Galli, Giulia arXiv https://doi.org/10.48550/arxiv.1901.00824	text	January 2019

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