论文标题
非二氧化联盟代数图解构建理论，用于固体中充电的激发
Non-Dyson Algebraic Diagrammatic Construction Theory for Charged Excitations in Solids
论文作者
论文摘要
我们介绍了非二氧化代数图解构建理论的第一个实施和应用，用于三维周期性固体（EA/IP-ADC）中的激发。 EA/IP-ADC方法的计算成本类似于地面Møller-plesset扰动理论，从而有效地计算了在布里素区中采样的各种晶体激发态性能（例如，带状结构，带隙，状态的密度，状态的密度）。我们使用EA/IP-ADC来计算几种材料的准粒子带结构和带隙（从大间隙原子和离子固体到小间隙半导体），并分析扰动理论中EA/IP-ADC近似值的错误。我们的工作还报告了三维晶体系统的基层特性（州方程式和晶格常数）的第一个计算，该计算是使用三阶Møller-Plesset扰动理论（MP3）的定期实现的。
We present the first implementation and applications of non-Dyson algebraic diagrammatic construction theory for charged excitations in three-dimensional periodic solids (EA/IP-ADC). The EA/IP-ADC approach has a computational cost similar to the ground-state Møller-Plesset perturbation theory, enabling efficient calculations of a variety of crystalline excited-state properties (e.g., band structure, band gap, density of states) sampled in the Brillouin zone. We use EA/IP-ADC to compute the quasiparticle band structures and band gaps of several materials (from large-gap atomic and ionic solids to small-gap semiconductors) and analyze the errors of EA/IP-ADC approximations up to the third order in perturbation theory. Our work also reports the first-ever calculations of ground-state properties (equation-of-state and lattice constants) of three-dimensional crystalline systems using a periodic implementation of third-order Møller-Plesset perturbation theory (MP3).
