Comparative study of semilocal density functionals on solids and surfaces

Abstract

Recently, Tao and Mo (TM) proposed an accurate all-purpose nonempirical meta-generalized gradient approximation (meta-GGA). The exchange part was derived from the density matrix approximation, while the correlation part is based on a modification of TPSS correlation in the low-density or strong-interaction limit. To further understand this density functional, we combine the TM exchange part with the original TPSS correlation and make a comprehensive assessment of this combination, which we call TMTPSS functional, on solids and solid surfaces. Our test includes 22 lattice constants and bulk moduli, 30 band gaps of semiconductors, 7 cohesive energies, and surface exchange-correlation energies for rs ranging from 2 to 3 bohr. Our calculations show that TMTPSS functional is quite competitive to the TM meta-GGA functional, improving upon the nonempirical functionals LSDA, PBE GGA, and TPSS meta-GGA for most properties considered. In particular, it significantly improves the surface exchange-correlation energy calculation, with a mean absolute error of only 1 erg/cm2.

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Cited by in corpus (5)

• Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions
• Performance of Tao-Mo semilocal density functional in projector-augmented-wave method
• Assessing the performance of the recent non-empirical semilocal density functionals on describing the lattice constants, bulk moduli and cohesive energies of alkali, alkaline-earth, and transition metals
• Improving the applicability of the Pauli kinetic energy density based semilocal functional for solids
• A first-principles study of bcc chromium beyond the generalized gradient approximation (GGA)