论文标题

所有电子GW,具有线性化的增强平面波,用于金属和半导体

All electron GW with linearized augmented plane waves for metals and semiconductors

论文作者

Haule, Kristjan, Mandal, Subhasish

论文摘要

GW近似是最流行的无参数多体方法之一,它超出了标准密度功能理论(DFT)的局限性,以确定中等相关材料(尤其是半导体)的激发光谱。这也是将图表蒙特卡洛法开发到电子结构工具中的第一步,该工具将为固态问题提供数值精确的解决方案。当前,大多数电子结构包都支持用于构造材料的GW计算,而对金属系统的支持仍然仅限于少数几个实现。金属系统对于GW来说是具有挑战性的,因为它需要一个准确解决费米表面奇异性,这需要密集的动量网格。在这里,我们在全电子线性增强平面波框架内实施GW算法,在此我们特别注意金属系统,相对于动量网格的收敛性以及对未来变化的图形图表蒙特蒙特·卡洛实施所需的深层核心状态的适当处理。我们改进的用于解决费米表面奇点的算法使我们可以对假想轴数据进行稳定且准确的分析延续,该数据是在整个金属和绝缘材料中针对整个Brillouin区域的GW激发光谱进行的,并且与数值更稳定的轮廓变形整合技术相比。我们计算了元素金属系统LI,NA和MG的带状结构,以及各种狭窄和宽带的绝缘子,例如SI,BN,SIC,MGO,LIF,LIF,ZNS和CDS,并将结果与​​以前的GW计算和可用实验数据进行比较。我们的结果与可用文献非常吻合。

GW approximation is one of the most popular parameter-free many-body methods that goes beyond the limitations of the standard density functional theory (DFT) to determine the excitation spectra for moderately correlated materials and in particular the semiconductors. It is also the first step in developing the diagrammatic Monte Carlo method into an electronic structure tool, which would offer a numerically exact solution to the solid-state problem. Currently, most electronic structure packages support GW calculations for the band-insulating materials, while the support for the metallic system remains limited to only a few implementations. The metallic systems are challenging for GW, as it requires one to accurately resolve the Fermi surface singularities, which demands a dense momentum mesh. Here we implement GW algorithm within the all-electron Linear Augmented Plane Wave framework, where we pay special attention to the metallic systems, the convergence with respect to momentum mesh and proper treatment of the deep laying core states, as needed for the future variational diagrammatic Monte Carlo implementation. Our improved algorithm for resolving Fermi surface singularities allows us a stable and accurate analytic continuation of imaginary axis data, which is carried out for GW excitation spectra throughout the Brillouin zone in both the metallic and insulating materials, and is compared to numerically more stable contour deformation integration technique. We compute band structures for elemental metallic systems Li, Na, and Mg as well as for various narrow and wide bandgap insulators such as Si, BN, SiC, MgO, LiF, ZnS, and CdS and compare our results with previous GW calculations and available experiments data. Our results are in good agreement with the available literature.

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