Semiclassical atom theory applied to solid-state physics

Abstract

Using the semiclassical neutral atom theory, we extend to fourth order the modified gradient expansion of the exchange energy of density functional theory. This expansion can be applied both to large atoms and solid-state problems. Moreover, we show that it can be employed to construct a simple and non-empirical generalized gradient approximation (GGA) exchange-correlation functional competitive with state-of-the-art GGAs for solids, but also reasonably accurate for large atoms and ordinary chemistry.

10 pages, 7 figures

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• Performance of Tao-Mo semilocal density functional in projector-augmented-wave method
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• 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
• Locality of correlation in density functional theory
• Jellium-with-gap model applied to semilocal kinetic functionals
• Improving the performance of Tao-Mo non-empirical density functional with broader applicability in quantum chemistry and material sciences
• Assessing exchange-correlation functional performance for structure and property predictions of oxyfluoride compounds from first principles
• Space partitioning of exchange-correlation functionals with the projector augmented-wave method
• Visualizing the large-$Z$ scaling of the kinetic energy density of atoms
• Semilocal exchange hole with an application to range-separation density functional
• Hartree potential dependent exchange functional
• Comparative study of semilocal density functionals on solids and surfaces
• Semi-local Exchange Energy Functional For Two-Dimensional Quantum Systems: A Step Beyond Generalized Gradient Approximations
• Nonlocal Orbital-Free Kinetic Energy Functional from the Jellium-with-Gap Model for Finite Systems