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Physics > Computational Physics
Title: Efficient Full-frequency GW Calculations using a Lanczos Method
(Submitted on 31 Oct 2023 (v1), last revised 3 Mar 2024 (this version, v3))
Abstract: The GW approximation is widely used for reliable and accurate modeling of single-particle excitations. It also serves as a starting point for many theoretical methods, such as its use in the Bethe-Salpeter equation (BSE) and dynamical mean-field theory. However, full-frequency GW calculations for large systems with hundreds of atoms remain computationally challenging, even after years of efforts to reduce the prefactor and improve scaling. We propose a method that reformulates the correlation part of the GW self-energy as a resolvent of a Hermitian matrix, which can be efficiently and accurately computed using the standard Lanczos method. This method enables full-frequency GW calculations of material systems with a few hundred atoms on a single computing workstation. We further demonstrate the efficiency of the method by calculating the defect-state energies of silicon quantum dots with diameters up to 4 nm and nearly 2,000 silicon atoms using only 20 computational nodes.
Submission history
From: Weiwei Gao [view email][v1] Tue, 31 Oct 2023 00:50:56 GMT (179kb,D)
[v2] Tue, 9 Jan 2024 01:46:56 GMT (1023kb,D)
[v3] Sun, 3 Mar 2024 06:14:00 GMT (2999kb,D)
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