新型有机高$T_\mathrm{c}$超导体的研究：基于态密度相似性搜索的数据挖掘
Towards Novel Organic High-$T_\mathrm{c}$ Superconductors: Data Mining using Density of States Similarity Search
摘要：
识别具有所需关键特性的新型功能材料是弥合基础研究和技术进步之间差距的重要组成部分。在这方面，高通量计算与数据挖掘技术相结合，大大加快了这一进程在不同领域的研究在过去几年。数据驱动的材料预测方法的优势在于将数千种材料的搜索空间缩小到潜在候选材料的子集。最近，开放获取的有机材料数据库OMDB发布，为数千种先前合成的三维有机晶体提供电子结构数据。基于OMDB，我们报告了一种新的状态密度相似性搜索工具，它能够检索具有类似的状态密度的参考材料的材料的实施。该工具基于ANNOY库中实现的近似最近邻算法，可以通过OMDB Web界面应用。这里提出的方法是广泛的，可以应用于各种问题的状态密度是负责某些关键性能的材料。作为第一个应用，我们报道了具有与芳烃对三联苯电子结构相似性的材料，该材料最近被讨论为在强钾掺杂下具有120~K的转变温度的潜在有机高温超导体。虽然驱动显着的转变温度的机制仍在争论中，我们认为，状态的密度，反映了材料的电子结构，可能作为一个重要的成分，为观察到的高$T_\mathrm{c}$。为了提供可能表现出可比性能的候选物，我们提出了15种具有与对三联苯类似特征的纯有机材料。
英文摘要：
Identifying novel functional materials with desired key properties is an important part of bridging the gap between fundamental research and technological advancement. In this context, high-throughput calculations combined with data-mining techniques highly accelerated this process in different areas of research during the past years. The strength of a data-driven approach for materials prediction lies in narrowing down the search space of thousands of materials to a subset of prospective candidates. Recently, the open-access organic materials database OMDB was released providing electronic structure data for thousands of previously synthesized three-dimensional organic crystals. Based on the OMDB, we report about the implementation of a novel density of states similarity search tool which is capable of retrieving materials with similar density of states to a reference material. The tool is based on the approximate nearest neighbor algorithm as implemented in the ANNOY library and can be applied via the OMDB web interface. The approach presented here is wide-ranging and can be applied to various problems where the density of states is responsible for certain key properties of a material. As the first application, we report about materials exhibiting electronic structure similarities to the aromatic hydrocarbon p-terphenyl which was recently discussed as a potential organic high-temperature superconductor exhibiting a transition temperature in the order of 120~K under strong potassium doping. Although the mechanism driving the remarkable transition temperature remains under debate, we argue that the density of states, reflecting the electronic structure of a material, might serve as a crucial ingredient for the observed high-$T_\mathrm{c}$. To provide candidates which might exhibit comparable properties, we present 15 purely organic materials with similar features to p-terphenyl...
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