APS -APS March Meeting 2017 - Event - Large Scale GW Calculations Including Electron-Phonon Interactions

Ryan McAvoy; Marco Govoni; Giulia Galli

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APS -APS March Meeting 2017 - Event - Large Scale GW Calculations Including Electron-Phonon Interactions

机译：APS -APS 2017年3月会议-活动-大规模GW计算，包括电子-声子相互作用

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Including the effect of electron-phonon coupling in first principle electronic structure calculations is crucial for the accurate prediction of band-gaps and temperature dependent carrierlifetimes. We present results for the electronic properties of condensed and molecular systems, including electron-phonon coupling, obtained by merging GW calculations [1] of eigenvalues and an efficient implementation of the Fan-Migdal-Debye-Waller self-energy. Our implementation does not require summation over virtual states and inversion of large dielectric matrices. Advantages of the algorithm presented here over standard techniques and its scalability will be discussed.[1] Govoni, Marco, and Giulia Galli. "Large scale GW calculations."~extit{Journal of chemical theory and computation}~11, no. 6 (2015): 2680-2696.

机译：在第一原理电子结构计算中包括电子-声子耦合的影响对于准确预测带隙和与温度相关的载流子寿命至关重要。我们通过结合特征值的GW计算[1]和Fan-Migdal-Debye-Waller自能的有效实现，获得了凝聚态和分子系统电子特性的结果，包括电子-声子耦合。我们的实现不需要虚拟状态的求和和大型介电矩阵的求逆。将讨论本文提出的算法相对于标准技术的优势及其可扩展性。[1] Govoni，Marco和Giulia Galli。 “大型GW计算。”〜extit {化学理论与计算学报}〜11，否。 6（2015）：2680-2696。

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《Bulletin of the American Physical Society》 |2017年第4期|共页
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Ryan McAvoy; Marco Govoni; Giulia Galli;
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APS -APS March Meeting 2017 - Event - Large Scale GW Calculations Including Electron-Phonon Interactions

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