%0 Generic %1 setyawan2010highthroughput %A Setyawan, Wahyu %A Curtarolo, Stefano %D 2010 %K graphene %R 10.1016/J.Commatsci.2010.05.010 %T High-throughput electronic band structure calculations: challenges and tools %U http://arxiv.org/abs/1004.2974 %X 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.

@misc{setyawan2010highthroughput, abstract = {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.}, added-at = {2019-03-09T21:13:17.000+0100}, author = {Setyawan, Wahyu and Curtarolo, Stefano}, biburl = {https://www.bibsonomy.org/bibtex/25ded8127a220e062a5f095dbfa424c24/cmcneile}, description = {High-throughput electronic band structure calculations: challenges and tools}, doi = {10.1016/J.Commatsci.2010.05.010}, interhash = {83a88165fc106e12266164ae626d953d}, intrahash = {5ded8127a220e062a5f095dbfa424c24}, keywords = {graphene}, note = {cite arxiv:1004.2974Comment: 16 pages, 48 figures, http://materials.duke.edu/}, timestamp = {2019-03-09T21:13:17.000+0100}, title = {High-throughput electronic band structure calculations: challenges and tools}, url = {http://arxiv.org/abs/1004.2974}, year = 2010 }