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arXiv · 1607.05252

Assessment of a nonempirical semilocal density functional on solids and surfaces

Yuxiang Mo·Roberto Car·Viktor N. Staroverov·Gustavo E. Scuseria·Jianmin Tao
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Abstract

Recently, Tao and Mo developed a new nonempirical 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 in the slowly varying limit, while the correlation part is based on the TPSS correlation model with a modification for the low-density limit. In the present work, the Tao-Mo functional is assessed by calculations on a variety of solids and jellium surfaces. This includes 22 lattice constants and bulk moduli, 7 cohesive energies, and jellium surface exchange and correlation energies for the density parameter rs in the range from 2 to 3 bohrs. Our calculations show that this meta-generalized gradient approximation can yield consistently remarkable accuracy for the properties considered here, with mean absolute errors of 0.017 {\AA} for lattice constants, 7.0 GPa for bulk moduli, 0.08 eV for cohesive energies, and 35 erg/cm2 for surface exchange-correlation energies, substantially improving upon existing nonempirical semilocal density functionals.

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Yuxiang Mo, Roberto Car, Viktor N. Staroverov, Gustavo E. Scuseria, Jianmin Tao. 2016-07-18. Assessment of a nonempirical semilocal density functional on solids and surfaces. https://doi.org/10.1103/physrevb.95.035118

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