Journal
PHYSICAL REVIEW B
Volume 65, Issue 23, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.65.235109
Keywords
-
Ask authors/readers for more resources
Fully nonlocal exchange-correlation functionals derived from the adiabatic-connection fluctuation-dissipation theorem can go beyond local or gradient corrected functionals and include the van der Waals interaction. We implement three functionals of this class, in a pseudopotential plane-wave framework, (1) using the random-phase approximation (RPA), (2) adding to the RPA short-range correlations (RPA+), and (3) including density fluctuations through an exchange kernel. We find the binding energy of the H-2 and Be-2 molecules described, by all three functionals, within 0.1 eV accuracy.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available