High-throughput electronic band structure calculations: Challenges and tools
High-throughput electronic band structure calculations: Challenges and tools
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DOI：
10.1016/j.commatsci.2010.05.010
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发表时间：
2010-08-01
影响因子：
3.3
通讯作者：
Curtarolo, Stefano
中科院分区：
文献类型：
--
作者：
Setyawan, Wahyu;Curtarolo, Stefano
这篇文章致力于讨论高通量的能带结构计算方法。我们提出了科学和计算的挑战，以及依靠开发的框架（自动流，AFLOW/ACONVASP）的解决方案。该方法的关键因素是程序的标准化和耐用性。有两种情况是相关的：（1）独立用户在他们自己的计算系统中生成数据库（离线方法）和（2）基于共同基础共享计算信息的成组用户（在线方法）。这两种情况都集成在该框架中：对于离线方法，标准化是自动的，并且完全集成了14个Bravais晶格、原始和常规晶胞以及布里渊区中的高对称性k路径的坐标。对于在线任务，该框架提供了一个可扩展的Web界面，用户可以在该界面上根据建议的标准准备和设置计算。包括一些能带结构的例子。还提供了Nd、Sm和Eu的LSDA+U参数（U，J）。(C)2010 Elsevier B. V.保留所有权利。
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.