Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 141, Issue 7, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4893329
Keywords
-
Funding
- Academy of Finland [263416]
- COMP Centre of Excellence
- Academy of Finland (AKA) [263416, 263416] Funding Source: Academy of Finland (AKA)
Ask authors/readers for more resources
Six recently developed exchange functionals for pairing with two different versions of van der Waals density functionals (vdW-DF) are tested for weakly bonded solids. The test, using 26 layered weakly bonded compounds, benchmarks the lattice constants against experimental data and the interlayer binding energies against reference data from the random-phase approximation (RPA). The investigated functionals tend to give interlayer binding energies higher than the RPA benchmark, and the overall performance for lattice constants is good. The exchange functionals optB86b and cx13 paired with the original vdW-DF and the B86R functional paired with vdW-DF2 are found to give particularly good results for equilibrium geometries. (C) 2014 AIP Publishing LLC.
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