论文标题
纳米系统中光吸收的半经验多体形式主义
Semi-empirical many-body formalism of optical absorption in nanosystems and molecules
论文作者
论文摘要
开发了一种计算高效的绿色功能方法，以使用在紧密结合和均值场哈伯德模型顶部应用的GW形式主义来评估纳米结构的光学特性。 GW近似的使用包括多体物理学的关键部分，这些部分控制着受外部电磁场的纳米结构和分子的光学响应。电子电子相关性的这种描述产生的数据与在多环芳族烃（PAHS）的一部分中进行了显着改善的一致性，以进行说明目的。更一般而言，该方法适用于可以在平均场进近近似中以第一近似值描述的任何结构，并且适用于旨在筛选具有所需光学特性的材料的高通量研究。
A computationally efficient Green's function approach is developed to evaluate the optical properties of nanostructures using a GW formalism applied on top of a tight-binding and mean-field Hubbard model. The use of the GW approximation includes key parts of the many-body physics that govern the optical response of nanostructures and molecules subjected to an external electromagnetic field. Such description of the electron-electron correlation yields data that are in significantly improved agreement with experiments performed on a subset of polycyclic aromatic hydrocarbons (PAHs) considered for illustrative purpose. More generally, the method is applicable to any structure whose electronic properties can be described in first approximation within a mean-field approach and is amenable for high-throughput studies aimed at screening materials with desired optical properties.
