期刊
COMPUTER PHYSICS COMMUNICATIONS
卷 196, 期 -, 页码 36-44出版社
ELSEVIER
DOI: 10.1016/j.cpc.2015.05.011
关键词
Density functional theory; Pseudopotential; Plane wave; All-electron calculation; Condensed matter
资金
- US Department of Energy [DOE-BES DE-SC0008938]
- Office of Science of US Department of Energy [DE-AC02-06CH11357]
We present an optimization algorithm to construct pseudopotentials and use it to generate a set of Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotentials for elements up to Z = 83 (Bi) (excluding Lanthanides). We introduce a quality function that assesses the agreement of a pseudopotential calculation with all-electron FLAPW results, and the necessary plane-wave energy cutoff. This quality function allows us to use a Nelder-Mead optimization algorithm on a training set of materials to optimize the input parameters of the pseudopotential construction for most of the periodic table. We control the accuracy of the resulting pseudopotentials on a test set of materials independent of the training set. We find that the automatically constructed pseudopotentials (http://www.quantum-simulation.org) provide a good agreement with the all-electron results obtained using the FLEUR code with a plane-wave energy cutoff of approximately 60 Ry. (C) 2015 The Authors. Published by Elsevier B.V.
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