突破理论标度极限预测准粒子能量：随机GW方法
Breaking the theoretical scaling limit for predicting quasi-particle energies: The stochastic GW approach
摘要：
我们发展了一种计算准粒子能量的形式，在对密度泛函理论的GW多体微扰修正中。被占领的和虚拟轨道的Kohn-Sham（KS）哈密顿量被替换为随机轨道用于评估的格林函数，极化势，从而GW自能。随机GW（sGW）依赖于新的理论概念，如随机时变Hartree传播，随机矩阵压缩和空间/时间随机解耦技术。除了理论上的兴趣，形式主义使线性缩放GW计算打破GW的理论缩放限制，以及规避能量截止近似的需要。我们说明了不同尺寸的硅纳米晶体的方法，超过3000个电子。
英文摘要：
We develop a formalism to calculate the quasi-particle energy within the GW many-body perturbation correction to the density functional theory (DFT). The occupied and virtual orbitals of the Kohn-Sham (KS) Hamiltonian are replaced by stochastic orbitals used to evaluate the Green function, the polarization potential, and thereby the GW self-energy. The stochastic GW (sGW) relies on novel theoretical concepts such as stochastic time-dependent Hartree propagation, stochastic matrix compression and spatial/temporal stochastic decoupling techniques. Beyond the theoretical interest, the formalism enables linear scaling GW calculations breaking the theoretical scaling limit for GW as well as circumventing the need for energy cutoff approximations. We illustrate the method for silicon nanocrystals of varying sizes with over 3000 electrons.
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