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

Abstract

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.

Authors:
 [1];  [1];  [2]
+ Show Author Affiliations
  1. Univ. of Chicago, IL (United States). Inst. for Molecular Engineering; Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division
  2. Univ. of Chicago, IL (United States). Inst. for Molecular Engineering; Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Divisionv
Publication Date:
Research Org.:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Org.:
National Science Foundation (NSF); USDOD; USDOE Office of Science (SC)
OSTI Identifier:
1267148
Alternate Identifier(s):
OSTI ID: 1255472
Grant/Contract Number:  
AC02-06CH11357; FG02-06ER46262; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review, B: Condensed Matter
Additional Journal Information:
Journal Volume: 93; Journal Issue: 23; Journal ID: ISSN 0163-1829
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Density functional theory, Materials science, electronic structure

Citation Formats

Skone, Jonathan H., Govoni, Marco, and Galli, Giulia. Nonempirical range-separated hybrid functionals for solids and molecules. United States: N. p., 2016. Web. doi:10.1103/PhysRevB.93.235106.
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Skone, Jonathan H., Govoni, Marco, & Galli, Giulia. Nonempirical range-separated hybrid functionals for solids and molecules. United States. https://doi.org/10.1103/PhysRevB.93.235106
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Skone, Jonathan H., Govoni, Marco, and Galli, Giulia. Fri . "Nonempirical range-separated hybrid functionals for solids and molecules". United States. https://doi.org/10.1103/PhysRevB.93.235106. https://www.osti.gov/servlets/purl/1267148.
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@article{osti_1267148,
title = {Nonempirical range-separated hybrid functionals for solids and molecules},
author = {Skone, Jonathan H. and Govoni, Marco and Galli, Giulia},
abstractNote = {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.},
doi = {10.1103/PhysRevB.93.235106},
journal = {Physical Review, B: Condensed Matter},
number = 23,
volume = 93,
place = {United States},
year = {Fri Jun 03 00:00:00 EDT 2016},
month = {Fri Jun 03 00:00:00 EDT 2016}
}
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https://doi.org/10.1103/PhysRevB.93.235106
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