期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 49, 期 2, 页码 299-312出版社
ELSEVIER
DOI: 10.1016/j.commatsci.2010.05.010
关键词
High-throughput; Combinatorial materials science; Computer simulation; Brillouin zone integration; VASP; AFLOW; ACONVASP
资金
- ONR [N00014-07-1-0878, N00014-07-1-1085, N00014-09-1-0921, N00014-10-1-0436]
- NSF [DMR-0639822, DMR-0650406]
- Weizmann Institute of Science
The article is devoted to the discussion of the high-throughput approach to band structures calculations. We present scientific and computational challenges as well as solutions relying on the developed framework (Automatic Flow, AFLOW/ACONVASP). The key factors of the method are the standardization and the robustness of the procedures. Two scenarios are relevant: (1) independent users generating databases in their own computational systems (off-line approach) and (2) teamed users sharing computational information based on a common ground (on-line approach). Both cases are integrated in the framework: for off-line approaches, the standardization is automatic and fully integrated for the 14 Bravais lattices, the primitive and conventional unit cells, and the coordinates of the high symmetry k-path in the Brillouin zones. For on-line tasks, the framework offers an expandable web interface, where the user can prepare and set up calculations following the proposed standard. Few examples of band structures are included. LSDA+U parameters (U,J) are also presented for Nd, Sm, and Eu. (C) 2010 Elsevier B.V. All rights reserved.
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