Point defects in semiconductors and insulators form an exciting system for realizing quantum technologies, including quantum computing, communication, and metrology. Defects provide a platform that combines the environmental isolation necessary to maintain the coherence of quantum states with the ability to perform electrical and optical manipulation. First principles calculations play a crucial role in identifying, characterizing, and developing defects for quantum applications. We review the first-principles methodologies for calculating the relevant structural, electronic, vibrational, optical, and magnetic properties of defects for quantum technologies. We illustrate the utility and accuracy of these techniques by using examples from the literature. We also point out areas in which further development of the computational techniques is desirable. Expected final online publication date for the Annual Review of Materials Research Volume 48 is July 1, 2018. Please see http://www.annualreviews.org/page/jo...

中文翻译：

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量子技术点缺陷的第一性原理计算

半导体和绝缘体中的点缺陷形成了一个令人兴奋的系统，用于实现量子技术，包括量子计算、通信和计量。缺陷提供了一个平台，它将维持量子态相干性所需的环境隔离与执行电和光学操作的能力相结合。第一性原理计算在识别、表征和开发量子应用的缺陷方面起着至关重要的作用。我们回顾了计算量子技术缺陷的相关结构、电子、振动、光学和磁特性的第一性原理方法。我们通过使用文献中的例子来说明这些技术的实用性和准确性。我们还指出了需要进一步发展计算技术的领域。《材料研究年度评论》第 48 卷的预计最终在线出版日期为 2018 年 7 月 1 日。请参阅 http://www.annualreviews.org/page/jo...