TY - JOUR
T1 - Assessment of the Tao-Mo nonempirical semilocal density functional in applications to solids and surfaces
AU - Mo, Yuxiang
AU - Car, Roberto
AU - Staroverov, Viktor N.
AU - Scuseria, Gustavo E.
AU - Tao, Jianmin
N1 - Funding Information:
We thank Guocai Tian for many helpful discussions and valuable suggestions. Y.M. and J.T. acknowledge support from the National Science Foundation (NSF) under Grant No. CHE-1640584. J.T. also acknowledges support from Temple University via John Perdew. V.N.S. was supported by the Natural Sciences and Engineering Research Council of Canada (NSERC) under Grant RGPIN-2015-04814. G.E.S. was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Computational and Theoretical Chemistry Program under Award No. DE-FG02-09ER16053. G.E.S. is a Welch Foundation Chair (No. C-0036). Computational support was provided by Temple University.
Publisher Copyright:
© 2017 American Physical Society.
PY - 2017/1/12
Y1 - 2017/1/12
N2 - Recently, Tao and Mo developed a semilocal exchange-correlation density functional. The exchange part of this functional is derived from a density-matrix expansion corrected to reproduce the fourth-order gradient expansion of the exchange energy in the slowly-varying-density limit, while the correlation part is based on the Tao-Perdew-Staroverov-Scuseria (TPSS) correlation functional, with a modification for the low-density limit. In the present paper, the Tao-Mo (TM) functional is assessed by computing various properties of solids and jellium surfaces. This includes 22 lattice constants and bulk moduli, 30 band gaps, seven cohesive energies, and jellium surface exchange and correlation energies for the density parameter rs in the range from 2 to 3 bohr. Our calculations show that the TM approximation can yield consistently high accuracy for most properties considered here, with mean absolute errors (MAEs) of 0.025 Å for lattice constants, 7.0 GPa for bulk moduli, 0.08 eV/atom for cohesive energies, and 35erg/cm2 for surface exchange-correlation energies. The MAE in band gaps is larger than that of TPSS, but slightly smaller than the errors of the local spin-density approximation, Perdew-Burke-Ernzerhof generalized gradient approximation, and revised TPSS. However, band gaps are still underestimated, particularly for large-gap semiconductors, compared to the Heyd-Scuseria-Ernzerhof nonlocal screened hybrid functional.
AB - Recently, Tao and Mo developed a semilocal exchange-correlation density functional. The exchange part of this functional is derived from a density-matrix expansion corrected to reproduce the fourth-order gradient expansion of the exchange energy in the slowly-varying-density limit, while the correlation part is based on the Tao-Perdew-Staroverov-Scuseria (TPSS) correlation functional, with a modification for the low-density limit. In the present paper, the Tao-Mo (TM) functional is assessed by computing various properties of solids and jellium surfaces. This includes 22 lattice constants and bulk moduli, 30 band gaps, seven cohesive energies, and jellium surface exchange and correlation energies for the density parameter rs in the range from 2 to 3 bohr. Our calculations show that the TM approximation can yield consistently high accuracy for most properties considered here, with mean absolute errors (MAEs) of 0.025 Å for lattice constants, 7.0 GPa for bulk moduli, 0.08 eV/atom for cohesive energies, and 35erg/cm2 for surface exchange-correlation energies. The MAE in band gaps is larger than that of TPSS, but slightly smaller than the errors of the local spin-density approximation, Perdew-Burke-Ernzerhof generalized gradient approximation, and revised TPSS. However, band gaps are still underestimated, particularly for large-gap semiconductors, compared to the Heyd-Scuseria-Ernzerhof nonlocal screened hybrid functional.
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U2 - 10.1103/PhysRevB.95.035118
DO - 10.1103/PhysRevB.95.035118
M3 - Article
AN - SCOPUS:85010755645
SN - 2469-9950
VL - 95
JO - Physical Review B
JF - Physical Review B
IS - 3
M1 - 035118
ER -