4.6 Article

Semiclassical atom theory applied to solid-state physics

Journal

PHYSICAL REVIEW B
Volume 93, Issue 4, Pages -

Publisher

AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.93.045126

Keywords

-

Funding

  1. CentraleSupelec

Ask authors/readers for more resources

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.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.6
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

No Data Available
No Data Available