基于第一性原理的拉曼光谱高通量计算
High-throughput computation of Raman spectra from first principles
摘要：
拉曼光谱是一种广泛使用的非破坏性材料表征方法，其提供关于材料的振动模式的信息，并因此提供关于其原子结构和化学组成的信息。光谱的解释需要与已知的参考文献进行比较，为此，已经收集了光谱的实验数据库。参考拉曼光谱也可以使用原子第一原理方法来模拟，但这些方法在计算上要求很高，因此现有的计算拉曼光谱数据库相当小。在这项工作中，我们开发了一种优化的工作流程，与现有方法相比，可以更有效地计算拉曼光谱。通过与实验和以前的计算方法进行比较，选择技术相关的材料系统的工作流程进行了基准测试和验证。使用该工作流程，我们对属于许多不同材料类别的大量材料（5099）进行了高通量计算，并将结果收集到数据库中。最后，对数据库内容进行了分析，计算结果与实验结果吻合较好。
英文摘要：
Raman spectroscopy is a widely-used non-destructive material characterization method, which provides information about the vibrational modes of the material and therefore of its atomic structure and chemical composition. Interpretation of the spectra requires comparison to known references and to this end, experimental databases of spectra have been collected. Reference Raman spectra could also be simulated using atomistic first-principles methods but these are computationally demanding and thus the existing databases of computational Raman spectra are fairly small. In this work, we developed an optimized workflow to calculate the Raman spectra more efficiently compared to existing approaches. The workflow was benchmarked and validated by comparison to experiments and previous computational methods for select technologically relevant material systems. Using the workflow, we performed high-throughput calculations for a large set of materials (5099) belonging to many different material classes, and collected the results to a database. Finally, the contents of database are analyzed and the calculated spectra are shown to agree well with the experimental ones.
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