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High-throughput electronic band structure calculations: Challenges and tools

Publication ,  Journal Article
Setyawan, W; Curtarolo, S
Published in: Computational Materials Science
August 1, 2010

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. © 2010 Elsevier B.V. All rights reserved.

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Published In

Computational Materials Science

DOI

ISSN

0927-0256

Publication Date

August 1, 2010

Volume

49

Issue

2

Start / End Page

299 / 312

Related Subject Headings

  • Materials
  • 5104 Condensed matter physics
  • 4016 Materials engineering
  • 0912 Materials Engineering
  • 0205 Optical Physics
  • 0204 Condensed Matter Physics
 

Citation

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MLA
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Setyawan, W., & Curtarolo, S. (2010). High-throughput electronic band structure calculations: Challenges and tools. Computational Materials Science, 49(2), 299–312. https://doi.org/10.1016/j.commatsci.2010.05.010
Setyawan, W., and S. Curtarolo. “High-throughput electronic band structure calculations: Challenges and tools.” Computational Materials Science 49, no. 2 (August 1, 2010): 299–312. https://doi.org/10.1016/j.commatsci.2010.05.010.
Setyawan W, Curtarolo S. High-throughput electronic band structure calculations: Challenges and tools. Computational Materials Science. 2010 Aug 1;49(2):299–312.
Setyawan, W., and S. Curtarolo. “High-throughput electronic band structure calculations: Challenges and tools.” Computational Materials Science, vol. 49, no. 2, Aug. 2010, pp. 299–312. Scopus, doi:10.1016/j.commatsci.2010.05.010.
Setyawan W, Curtarolo S. High-throughput electronic band structure calculations: Challenges and tools. Computational Materials Science. 2010 Aug 1;49(2):299–312.
Journal cover image

Published In

Computational Materials Science

DOI

ISSN

0927-0256

Publication Date

August 1, 2010

Volume

49

Issue

2

Start / End Page

299 / 312

Related Subject Headings

  • Materials
  • 5104 Condensed matter physics
  • 4016 Materials engineering
  • 0912 Materials Engineering
  • 0205 Optical Physics
  • 0204 Condensed Matter Physics