We present a $G_0W_0$ implementation that assesses the two major bottlenecks of traditional plane-waves implementations, the summations over conduction states and the inversion of the dielectric matrix, without introducing new approximations in the formalism. The first bottleneck is circumvented by converting the summations into Sternheimer equations. Then, the novel avenue of expressing the dielectric matrix in a Lanczos basis is developed, which reduces the matrix size by orders of magnitude while being computationally efficient. We also develop a model dielectric operator that allows us to further reduce the size of the dielectric matrix without accuracy loss. Furthermore, we develop a scheme that reduces the numerical cost of the contour deformation technique to the level of the lightest plasmon pole model. Finally, the use of the simplified quasi-minimal residual scheme in replacement of the conjugate gradients algorithm allows a direct evaluation of the $G_0W_0$ corrections at the desired real frequencies, without need for analytical continuation. The performance of the resulting $G_0W_0$ implementation is demonstrated by comparison with a traditional plane-waves implementation, which reveals a 500-fold speedup for the silane molecule. Finally, the accuracy of our $G_0W_0$ implementation is demonstrated by comparison with other $G_0W_0$ calculations and experimental results.
First-principles investigation of organic photovoltaic materials C$_{60}$, C$_{70}$, [C$_{60}$]PCBM, and bis-[C$_{60}$]PCBM using a many-body $G_0W_0$-Lanczos approach
Photoelectron properties of DNA and RNA bases from many-body perturbation theory
利用GW近似下的多体微扰理论和最近发展起来的Lanczos链方法研究了DNA和RNA碱基的光电子性质。计算的垂直电离势，电子亲合势，和总态密度与实验值和光电子能谱符合得很好。收敛基准证明了在GW计算中使用最佳极化率基础的重要性。在多体和密度泛函理论计算中，交换和相关作用的详细分析表明，虽然自能修正是强烈的轨道依赖性，但它们仍然几乎保持不变的状态，共享相同的成键特性。最后，我们报告的逆寿命的DNA和RNA基地，发现线性依赖于准粒子能量的所有深价态。在一般情况下，我们的G 0 W 0-Lanczos方法提供了一个有效的，但准确的和完全收敛的描述准粒子性质的五个DNA和RNA碱基。
Accurate and efficient prediction of the band gaps and optical spectra of chalcopyrite semiconductors from a non-empirical range-separated dielectric-dependent hybrid: Comparison with many-body perturbation theory
Many-body interactions in the dielectric theory of stopping power of solids for classical and quantum projectiles
Fritz Haber Research Center for Molecular Dynamics（弗里茨·哈伯分子动力学研究中心）；Institute of Chemistry, the Hebrew University of Jerusalem（耶路撒冷希伯来大学化学研究所）；Donostia International Physics Center (DIPC)（多诺斯蒂亚国际物理中心）；Departamento de Polímeros y Materiales Avanzados: Física, Química y Tecnología, Facultad de Ciencias Químicas, Universidad del País Vasco (UPV-EHU)（巴斯克大学化学学院先进聚合物与材料系：物理、化学与技术）；IKERBASQUE, Basque Foundation for Science（伊克尔巴斯基克，巴斯克科学基金会）
Generalized two-body self-consistent theory of random linear dielectric composites: an effective-medium approach to clustering in highly-disordered media
