The AFLOW standard for high-throughput materials science calculations

CE Calderon, JJ Plata, C Toher, C Oses, O Levy… - Computational Materials …, 2015 - Elsevier
CE Calderon, JJ Plata, C Toher, C Oses, O Levy, M Fornari, A Natan, MJ Mehl, G Hart
Computational Materials Science, 2015Elsevier
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 …
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.
Elsevier
以上显示的是最相近的搜索结果。 查看全部搜索结果

Google学术搜索按钮

example.edu/paper.pdf
搜索
获取 PDF 文件
引用
References