Low rank approximation in G₀W₀ calculations

DOI10.1007/S11425-016-0296-XzbMATH Open1354.82026arXiv1605.02141OpenAlexW3122375450MaRDI QIDQ341328FDOQ341328

Authors: Meiyue Shao, Lin Lin, Felipe H. Da Jornada, Jack Deslippe, Steven G. Louie, Chao Yang, Fang Liu

Publication date: 16 November 2016

Published in: Science China. Mathematics (Search for Journal in Brave)

Abstract: 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_{0} W_{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_{0} W_{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_{0} W_{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.

Full work available at URL: https://arxiv.org/abs/1605.02141

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zbMATH Keywords

low-rank approximation density functional theory \(G_0W_0\) approximation contour deformation Sternheimer equation

Mathematics Subject Classification ID

Numerical solutions to overdetermined systems, pseudoinverses (65F20) Fundamental solutions, Green's function methods, etc. for boundary value problems involving PDEs (65N80) Perturbations in context of PDEs (35B20) PDEs in connection with statistical mechanics (35Q82) Molecular physics (81V55) Many-body theory; quantum Hall effect (81V70) Statistical mechanics of solids (82D20)

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