Semiclassical atom theory applied to solid-state physics
LA Constantin, A Terentjevs, F Della Sala, P Cortona… - Physical Review B, 2016 - APS
Physical Review B, 2016•APS
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.
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.
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.
American Physical Society