论文标题
统一方法的极化物和声子诱导的带状结构重新归一化
Unified approach to polarons and phonon-induced band structure renormalization
论文作者
论文摘要
目前，声子诱导的谱带结构重新归一化的从头算计算是基于扰动的艾伦硫理论及其多体概括。这些方法不适合描述电子形成局部极性的材料。在这里，我们开发了一种自以为是的，多体绿色的功能理论，它的频带结构重新归一化，结合了本地化和自我诱捕。我们表明，目前的方法在弱耦合极限中降低了Allen-Heine理论，并在强耦合极限下自捕获极性子的总能量计算。为了证明这种方法，我们在所有耦合下都重现了Freynman和图形蒙特卡洛计算的路径综合结果，并计算了离子绝缘子的离子绝缘体（包括极性效应）的离子绝缘子的带隙的零点恢复量。
Ab initio calculations of the phonon-induced band structure renormalization are currently based on the perturbative Allen-Heine theory and its many-body generalizations. These approaches are unsuitable to describe materials where electrons form localized polarons. Here, we develop a self-consistent, many-body Green's function theory of band structure renormalization that incorporates localization and self-trapping. We show that the present approach reduces to the Allen-Heine theory in the weak-coupling limit, and to total energy calculations of self-trapped polarons in the strong-coupling limit. To demonstrate this methodology, we reproduce the path-integral results of Feynman and diagrammatic Monte Carlo calculations for the Fröhlich model at all couplings, and we calculate the zero point renormalization of the band gap of an ionic insulator including polaronic effects.
