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 nonempirical 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.

Semiclassical atom theory applied to solid-state physics

L A Constantin;F Della Sala;E Fabiano
2016

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 nonempirical 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.
2016
Istituto Nanoscienze - NANO
GENERALIZED GRADIENT APPROXIMATION; DENSITY-FUNCTIONAL THEORY; ZETA-VALENCE QUALITY; THOMAS-FERMI MODEL; WAVE BASIS-SET; LINEAR-RESPONSE; ENERGY; PERFORMANCE; CHEMISTRY; EXPANSION
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.14243/315574
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