2014/06/30 by Torbjörn Björkman · 2 citations
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Boron and Carbon Nanomaterials Research #Machine Learning in Materials Science #cond-mat.mtrl-sci #physics.chem-ph
paper · pdf · doi:10.1063/1.4893329
Accepted for publication in Journal of Chemical Physics
arxiv created 2014/08/06 · openalex publication_date 2014/08/20 · arxiv updated 2015/06/19 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.