Assessment of the Tao-Mo nonempirical semilocal density functional in applications to solids and surfaces

Mo, Yuxiang; Car, Roberto; Staroverov, Viktor N.; Scuseria, Gustavo E.; Tao, Jianmin

doi:10.1103/physrevb.95.035118

Title: Assessment of the Tao-Mo nonempirical semilocal density functional in applications to solids and surfaces

Journal Article · Thu Jan 12 00:00:00 EST 2017 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.95.035118· OSTI ID:1535827

Mo, Yuxiang ^[1]; Car, Roberto ^[2]; Staroverov, Viktor N. ^[3]; Scuseria, Gustavo E. ^[4]; Tao, Jianmin ^[1]

Temple Univ., Philadelphia, PA (United States); Univ. of Pennsylvania, Philadelphia, PA (United States)
Princeton Univ., NJ (United States)
Univ. of Western Ontario, London, ON (Canada)
Rice Univ., Houston, TX (United States)

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 this work, 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 r_s 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 35 erg / 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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Research Organization:: Rice Univ., Houston, TX (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: SC0001474; FG02-09ER16053; CHE-1640584

OSTI ID:: 1535827

Alternate ID(s):: OSTI ID: 1339183

Journal Information:: Physical Review B, Vol. 95, Issue 3; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 31 works

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