npj: 电子能带结构的图形图案—快速在线搜索工具
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许多功能材料的特征是其电子能带结构具有特定图案，例如，Dirac材料的特征是能带的线性交叉，拓扑绝缘体的特征是“墨西哥帽”图案，有效自由电子气的特征在于抛物线分散。
为了成功找到这些材料的特征图案，手动检查少量材料的电子能带结构比较容易做到的。然而现代电子能带结构数据库中的数据量不断增加，手动查找已不切实际。为了解决这个问题，瑞典Nordita、KTH皇家理工学院和斯德哥尔摩大学的Alexander V. Balatsky教授等，提供了一个在线搜索工具，用于在有机材料数据库（Organic Materials Database）中查找含有某些图形图案的电子能带结构，从而可以找到具备特定图案电子能带的候选材料。该工具通过在线高通量计算，能够在几秒钟内从数据库几千个能带结构集合中、在26,739个有机晶体于费米面附近的十个电子能带内，找到用户指定的图形图案。该工具可对无法手动检查的大量能带结构进行自动在线分析，适用于任何别的电子能带结构数据库，而且免费提供源代码。
该文近期发表于npj Computational Materials 4: 46 (2018) ，英文标题与摘要如下，点击左下角“阅读原文”可以自由获取论文PDF。
Online search tool for graphical patterns in electronic band structures
Stanislav S. Borysov, Bart Olsthoorn, M. Berk Gedik, R. Matthias Geilhufe & Alexander V. Balatsky
Many functional materials can be characterized by a specific pattern in their electronic band structure, for example, Dirac materials, characterized by a linear crossing of bands; topological insulators, characterized by a “Mexican hat” pattern or an effectively free electron gas, characterized by a parabolic dispersion. To find material realizations of these features, manual inspection of electronic band structures represents a relatively easy task for a small number of materials. However, the growing amount of data contained within modern electronic band structure databases makes this approach impracticable. To address this problem, we present an automatic graphical pattern search tool implemented for the electronic band structures contained within the Organic Materials Database. The tool is capable of finding user-specified graphical patterns in the collection of thousands of band structures from high-throughput calculations in the online regime. Using this tool, it only takes a few seconds to find an arbitrary graphical pattern within the ten electronic bands near the Fermi level for 26,739 organic crystals. The source code of the developed tool is freely available and can be adapted to any other electronic band structure database.
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