Accurate lattice geometrical parameters and bulk moduli from a semilocal density functional
Accurate prediction of lattice constants is very important in applications of density functional theory. In this work, we assess the efficacy of a nonempirical metageneralized gradient approximation proposed by Tao and Mo (TM) by calculating the lattice constants as well as bulk moduli of 33 crystalline semiconductors within the TM scheme. We find that the TM functional is able to produce very accurate lattice constants, with a mean absolute error of 0.038 Å, and bulk moduli with a mean absolute error of 3.2 GPa, improving upon commonlyused semilocal density functionals, such as the LSDA, PBE, SOGGA, PBEsol, TPSS, M06L, and SCAN. The high computational efficiency and remarkable agreements with the corresponding experimental values suggest that the TM functional can be a very competitive candidate in electronic structure theory. We attribute the accuracy of the TM functional to be the result of its satisfaction of many exact or nearlyexact conditions related to the exchangecorrelation energy and the associated hole, leading to an improved description of the short as well as intermediaterange van der Waals interactions.
 Authors:

^{[1]};
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^{[2]};
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 Temple Univ., Philadelphia, PA (United States)
 Northeastern Univ., Boston, MA (United States)
 Publication Date:
 Grant/Contract Number:
 FG0207ER46352; SC0012575; SC0018194; AC0205CH11231
 Type:
 Accepted Manuscript
 Journal Name:
 AIP Advances
 Additional Journal Information:
 Journal Volume: 8; Journal Issue: 9; Journal ID: ISSN 21583226
 Publisher:
 American Institute of Physics (AIP)
 Research Org:
 Northeastern Univ., Boston, MA (United States); Temple Univ., Philadelphia, PA (United States)
 Sponsoring Org:
 USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC22)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
 OSTI Identifier:
 1499374
 Alternate Identifier(s):
 OSTI ID: 1469425
Mo, Yuxiang, Tang, Hong, Bansil, Arun, and Tao, Jianmin. Accurate lattice geometrical parameters and bulk moduli from a semilocal density functional. United States: N. p.,
Web. doi:10.1063/1.5050241.
Mo, Yuxiang, Tang, Hong, Bansil, Arun, & Tao, Jianmin. Accurate lattice geometrical parameters and bulk moduli from a semilocal density functional. United States. doi:10.1063/1.5050241.
Mo, Yuxiang, Tang, Hong, Bansil, Arun, and Tao, Jianmin. 2018.
"Accurate lattice geometrical parameters and bulk moduli from a semilocal density functional". United States.
doi:10.1063/1.5050241. https://www.osti.gov/servlets/purl/1499374.
@article{osti_1499374,
title = {Accurate lattice geometrical parameters and bulk moduli from a semilocal density functional},
author = {Mo, Yuxiang and Tang, Hong and Bansil, Arun and Tao, Jianmin},
abstractNote = {Accurate prediction of lattice constants is very important in applications of density functional theory. In this work, we assess the efficacy of a nonempirical metageneralized gradient approximation proposed by Tao and Mo (TM) by calculating the lattice constants as well as bulk moduli of 33 crystalline semiconductors within the TM scheme. We find that the TM functional is able to produce very accurate lattice constants, with a mean absolute error of 0.038 Å, and bulk moduli with a mean absolute error of 3.2 GPa, improving upon commonlyused semilocal density functionals, such as the LSDA, PBE, SOGGA, PBEsol, TPSS, M06L, and SCAN. The high computational efficiency and remarkable agreements with the corresponding experimental values suggest that the TM functional can be a very competitive candidate in electronic structure theory. We attribute the accuracy of the TM functional to be the result of its satisfaction of many exact or nearlyexact conditions related to the exchangecorrelation energy and the associated hole, leading to an improved description of the short as well as intermediaterange van der Waals interactions.},
doi = {10.1063/1.5050241},
journal = {AIP Advances},
number = 9,
volume = 8,
place = {United States},
year = {2018},
month = {9}
}
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