Journal
PHYSICAL REVIEW B
Volume 93, Issue 4, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.93.045126
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Funding
- CentraleSupelec
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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.
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