4.6 Article

Local-spin-density functional for multideterminant density functional theory

Journal

PHYSICAL REVIEW B
Volume 73, Issue 15, Pages -

Publisher

AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.73.155111

Keywords

-

Ask authors/readers for more resources

Based on exact limits and quantum Monte Carlo simulations, we obtain, at any density and spin polarization, an accurate estimate for the energy of a modified homogeneous electron gas where electrons repel each other only with a long-range Coulombic tail. This allows us to construct an analytic local-spin-density exchange-correlation functional appropriate to new, multideterminantal versions of the density functional theory, where quantum chemistry and approximate exchange-correlation functionals are combined to optimally describe both long- and short-range electron correlations.

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