论文标题
定期耦合群集绿色的功能，用于逼真的固体光发射光谱
Periodic Coupled-Cluster Green's Function for Photoemission Spectra of Realistic Solids
论文作者
论文摘要
我们提出了耦合群集绿色功能（CCGF）方法的有效实现，以模拟周期系统的光发射光谱。我们在耦合群集单打和双打（CCSD）水平上以高斯为基础以高斯为基础制定了周期性的CCGF方法。为了启用CCGF计算逼真的固体，我们通过将CCGF与更便宜的多体扰动理论（GW）相结合并实施模型订单降低（MOR）频率插值技术来提出一个主动空间自能校正方案。我们发现，主动空间自我能量校正和MOR技术可显着降低CCGF的计算成本，同时保持高精度。我们将开发的CCGF方法应用于硅（Si）和氧化锌（ZnO）晶体的频谱特性和带状结构，并使用三重$ζ$高斯基础和中型K点采样，并与实验测量找到良好的一致性。
We present an efficient implementation of coupled-cluster Green's function (CCGF) method for simulating photoemission spectra of periodic systems. We formulate the periodic CCGF approach with Brillouin zone sampling in Gaussian basis at the coupled-cluster singles and doubles (CCSD) level. To enable CCGF calculations of realistic solids, we propose an active-space self-energy correction scheme by combining CCGF with cheaper many-body perturbation theory (GW) and implement the model order reduction (MOR) frequency interpolation technique. We find that the active-space self-energy correction and MOR techniques significantly reduce the computational cost of CCGF while maintaining the high accuracy. We apply the developed CCGF approaches to compute spectral properties and band structure of silicon (Si) and zinc oxide (ZnO) crystals using triple-$ζ$ Gaussian basis and medium-size k-point sampling, and find good agreement with experimental measurements.
