Performance of a nonempirical exchange functional from the density matrix expansion: comparative study with different correlation

Abstract

Recently, Tao and Mo proposed an accurate meta-generalized gradient approximation for the exchange-correlation energy. The exchange part is derived from the density matrix expansion, while the correlation part is obtained by improving the TPSS correlation in the low-density limit. To better understand this exchange functional, in this work, we combine the TM exchange with the original TPSS correlation, which we call TMTPSS, and make a systematic assessment on molecular properties. The test sets include the 223 G3/99 enthalpies of formation, 58 electron affinities, 8 proton affinities, 96 bond lengths, 82 harmonic frequencies, and 10 hydrogen-bonded molecular complexes. Our calculations show that the TMTPSS functional is competitive with or even more accurate than TM functional for some properties. In particular, it is the most accurate nonempirical semilocal DFT for the enthalpies of formation and harmonic vibrational frequencies, suggesting the robustness of TM exchange.

References in corpus (15)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Climbing the Density Functional Ladder: Non-Empirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids
• Density-based mixing parameter for hybrid functionals
• Understanding and reducing errors in density functional calculations
• Density functional with full exact exchange, balanced nonlocality of correlation, and constraint satisfaction
• Hydrogen bonds and van der Waals forces in ice at ambient and high pressures
• Benchmark tests of a strongly constrained semilocal functional with a long-range dispersion correction
• Accurate semilocal density functional for condensed matter physics and quantum chemistry
• Ions in solution: Density Corrected Density Functional Theory (DC-DFT)
• Avoiding Unbound Anions in Density Functional Calculations
• Performance of a Nonempirical Density Functional on Molecules and Hydrogen-Bonded Complexes
• The ground-state spectroscopic constants of Be_2 revisited
• Assessment of a nonempirical semilocal density functional on solids and surfaces
• Performance of a non-empirical meta-GGA density functional for excitation energies

Cited by in corpus (4)

• Performance of Tao-Mo semilocal density functional in projector-augmented-wave method
• Improving the performance of Tao-Mo non-empirical density functional with broader applicability in quantum chemistry and material sciences
• Improving the applicability of the Pauli kinetic energy density based semilocal functional for solids
• Improved electronic structure prediction of chalcopyrite semiconductors from a semilocal density functional based on Pauli kinetic energy enhancement factor