Semilocal exchange hole with an application to range-separated density functionals
Abstract
The exchange-correlation hole is a central concept in density functional theory. It not only provides justification for an exchange-correlation energy functional but also serves as a local ingredient for nonlocal range-separated density functionals. However, due to the nonlocal nature, modeling the conventional exact exchange hole presents a great challenge to density functional theory. In this work, we propose a semilocal exchange hole underlying the Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized gradient approximation functional. Our model is distinct from previous ones not only at small separation between an electron and the hole around the electron but also in the way it interpolates between rapidly varying and slowly varying densities. Here the interpolation is determined by the wave-vector analysis on the infinite-barrier model for a jellium surface. Numerical tests show that our exchange-hole model mimics the conventional exact one quite well for atoms. As a simple application, we apply the hole model to construct a TPSS-based range-separated functional. We find that this range-separated functional can substantially improve the band gaps and barrier heights of TPSS, without losing much accuracy for atomization energies.
- Authors:
-
- Temple Univ., Philadelphia, PA (United States). Dept. of Physics
- Rice Univ., Houston, TX (United States). Dept. of Chemistry. Dept. of Physics and Astronomy
- Publication Date:
- Research Org.:
- Rice Univ., Houston, TX (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1535883
- Alternate Identifier(s):
- OSTI ID: 1346765
- Grant/Contract Number:
- SC0001474; FG02-09ER16053
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B
- Additional Journal Information:
- Journal Volume: 95; Journal Issue: 12; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; semiconductors; electronic structure of atoms & molecules; electronic structure; density functional theory; chemical reactions; band gap; atomic & molecular structure
Citation Formats
Tao, Jianmin, Bulik, Ireneusz W., and Scuseria, Gustavo E. Semilocal exchange hole with an application to range-separated density functionals. United States: N. p., 2017.
Web. doi:10.1103/physrevb.95.125115.
Tao, Jianmin, Bulik, Ireneusz W., & Scuseria, Gustavo E. Semilocal exchange hole with an application to range-separated density functionals. United States. https://doi.org/10.1103/physrevb.95.125115
Tao, Jianmin, Bulik, Ireneusz W., and Scuseria, Gustavo E. Mon .
"Semilocal exchange hole with an application to range-separated density functionals". United States. https://doi.org/10.1103/physrevb.95.125115. https://www.osti.gov/servlets/purl/1535883.
@article{osti_1535883,
title = {Semilocal exchange hole with an application to range-separated density functionals},
author = {Tao, Jianmin and Bulik, Ireneusz W. and Scuseria, Gustavo E.},
abstractNote = {The exchange-correlation hole is a central concept in density functional theory. It not only provides justification for an exchange-correlation energy functional but also serves as a local ingredient for nonlocal range-separated density functionals. However, due to the nonlocal nature, modeling the conventional exact exchange hole presents a great challenge to density functional theory. In this work, we propose a semilocal exchange hole underlying the Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized gradient approximation functional. Our model is distinct from previous ones not only at small separation between an electron and the hole around the electron but also in the way it interpolates between rapidly varying and slowly varying densities. Here the interpolation is determined by the wave-vector analysis on the infinite-barrier model for a jellium surface. Numerical tests show that our exchange-hole model mimics the conventional exact one quite well for atoms. As a simple application, we apply the hole model to construct a TPSS-based range-separated functional. We find that this range-separated functional can substantially improve the band gaps and barrier heights of TPSS, without losing much accuracy for atomization energies.},
doi = {10.1103/physrevb.95.125115},
journal = {Physical Review. B},
number = 12,
volume = 95,
place = {United States},
year = {Mon Mar 13 00:00:00 EDT 2017},
month = {Mon Mar 13 00:00:00 EDT 2017}
}
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Works referencing / citing this record:
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