The single particle energies obtained in a Kohn--Sham density functional theory (DFT) calculation are generally known to be poor approximations to electron excitation energies that are measured in transport, tunneling and spectroscopic experiments such as photo-emission spectroscopy. The correction to these energies can be obtained from the poles of a single particle Green's function derived from a many-body perturbation theory. From a computational perspective, the accuracy and efficiency of such an approach depends on how a self energy term that properly accounts for dynamic screening of electrons is approximated. The $G_0W_0$ approximation is a widely used technique in which the self energy is expressed as the convolution of a non-interacting Green's function ($G_0$) and a screened Coulomb interaction ($W_0$) in the frequency domain. The computational cost associated with such a convolution is high due to the high complexity of evaluating $W_0$ at multiple frequencies. In this paper, we discuss how the cost of $G_0W_0$ calculation can be reduced by constructing a low rank approximation to the frequency dependent part of $W_0$. In particular, we examine the effect of such a low rank approximation on the accuracy of the $G_0W_0$ approximation. We also discuss how the numerical convolution of $G_0$ and $W_0$ can be evaluated efficiently and accurately by using a contour deformation technique with an appropriate choice of the contour.
Science in China A: Mathematics
- Pub Date:
- August 2016
- Mathematics - Numerical Analysis;
- Physics - Computational Physics
- The paper has been accepted for publication in SCIENCE CHINA Mathematics