Altman Aaron R, Kundu Sudipta, da Jornada Felipe H
Department of Materials Science and Engineering, Stanford University, Stanford, California 94305, USA.
Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, Menlo Park, California 94025, USA.
Phys Rev Lett. 2024 Feb 23;132(8):086401. doi: 10.1103/PhysRevLett.132.086401.
We present an approach for GW calculations of quasiparticle energies with quasiquadratic scaling by approximating high-energy contributions to the Green's function in its Lehmann representation with effective stochastic vectors. The method is easy to implement without altering the GW code, converges rapidly with stochastic parameters, and treats systems of various dimensionality and screening response. Our calculations on a 5.75° twisted MoS_{2} bilayer show how large-scale GW methods include geometry relaxations and electronic correlations on an equal basis in structurally nontrivial materials.
我们提出了一种用于准粒子能量GW计算的方法,该方法通过用有效随机向量近似格林函数在其莱曼表示中的高能贡献,实现了准二次缩放。该方法易于实现,无需修改GW代码,能快速收敛于随机参数,且能处理各种维度和屏蔽响应的系统。我们对5.75°扭曲的二硫化钼双层进行的计算表明,大规模GW方法如何在结构复杂的材料中,在同等基础上纳入几何弛豫和电子关联。