The AFLOW standard for high-throughput materials science calculations
Publication
, Journal Article
Calderon, CE; Plata, JJ; Toher, C; Oses, C; Levy, O; Fornari, M; Natan, A; Mehl, MJ; Hart, G; Buongiorno Nardelli, M; Curtarolo, S
Published in: Computational Materials Science
October 1, 2015
Abstract The Automatic-Flow (AFLOW) standard for the high-throughput construction of materials science electronic structure databases is described. Electronic structure calculations of solid state materials depend on a large number of parameters which must be understood by researchers, and must be reported by originators to ensure reproducibility and enable collaborative database expansion. We therefore describe standard parameter values for k-point grid density, basis set plane wave kinetic energy cut-off, exchange-correlation functionals, pseudopotentials, DFT+U parameters, and convergence criteria used in AFLOW calculations.
Duke Scholars
Published In
Computational Materials Science
DOI
ISSN
0927-0256
Publication Date
October 1, 2015
Volume
108
Start / End Page
233 / 238
Related Subject Headings
- Materials
- 5104 Condensed matter physics
- 4016 Materials engineering
- 0912 Materials Engineering
- 0205 Optical Physics
- 0204 Condensed Matter Physics
Citation
APA
Chicago
ICMJE
MLA
NLM
Calderon, C. E., Plata, J. J., Toher, C., Oses, C., Levy, O., Fornari, M., … Curtarolo, S. (2015). The AFLOW standard for high-throughput materials science calculations. Computational Materials Science, 108, 233–238. https://doi.org/10.1016/j.commatsci.2015.07.019
Calderon, C. E., J. J. Plata, C. Toher, C. Oses, O. Levy, M. Fornari, A. Natan, et al. “The AFLOW standard for high-throughput materials science calculations.” Computational Materials Science 108 (October 1, 2015): 233–38. https://doi.org/10.1016/j.commatsci.2015.07.019.
Calderon CE, Plata JJ, Toher C, Oses C, Levy O, Fornari M, et al. The AFLOW standard for high-throughput materials science calculations. Computational Materials Science. 2015 Oct 1;108:233–8.
Calderon, C. E., et al. “The AFLOW standard for high-throughput materials science calculations.” Computational Materials Science, vol. 108, Oct. 2015, pp. 233–38. Scopus, doi:10.1016/j.commatsci.2015.07.019.
Calderon CE, Plata JJ, Toher C, Oses C, Levy O, Fornari M, Natan A, Mehl MJ, Hart G, Buongiorno Nardelli M, Curtarolo S. The AFLOW standard for high-throughput materials science calculations. Computational Materials Science. 2015 Oct 1;108:233–238.
Published In
Computational Materials Science
DOI
ISSN
0927-0256
Publication Date
October 1, 2015
Volume
108
Start / End Page
233 / 238
Related Subject Headings
- Materials
- 5104 Condensed matter physics
- 4016 Materials engineering
- 0912 Materials Engineering
- 0205 Optical Physics
- 0204 Condensed Matter Physics