DOI: 10.1063/1.4893329. Testing several recent van der Waals density functionals for layered structures

Testing several recent van der Waals density functionals for layered structures

10.1063/1.4893329

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

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.

Bibliography

BjÃ¶rkman, T. (2014). Testing several recent van der Waals density functionals for layered structures. The Journal of Chemical Physics, 141(7).

Authors 1

Torbjörn Björkman (first)

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Dates

Type	When
Created	11 years ago (Aug. 20, 2014, 8:30 p.m.)
Deposited	2 years, 1 month ago (July 3, 2023, 9:03 p.m.)
Indexed	2 weeks, 3 days ago (Aug. 6, 2025, 9:08 a.m.)
Issued	11 years ago (Aug. 20, 2014)
Published	11 years ago (Aug. 20, 2014)
Published Online	11 years ago (Aug. 20, 2014)
Published Print	11 years ago (Aug. 21, 2014)

Funders 1

Suomen Akatemia 10.13039/501100002341 Research Council of Finland
Region: Europe
gov (Universities (academic only))
Labels4
1. Suomen Akatemia
2. Finlands Akademi
3. Academy of Finland
4. AKA
Awards2
1. COMP Centre of Excellence
2. 263416

BibTeX

@article{Bj_rkman_2014, title={Testing several recent van der Waals density functionals for layered structures}, volume={141}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.4893329}, DOI={10.1063/1.4893329}, number={7}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Björkman, Torbjörn}, year={2014}, month=aug }

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