SKM 2023 – scientific programme

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O: Fachverband Oberflächenphysik

O 35: Focus Session: Frontiers of Electronic-Structure Theory III (joint session O/HL)

O 35.5: Talk

Tuesday, March 28, 2023, 12:00–12:15, TRE Ma

Accelerating core-level GW calculations by combining the contour deformation with the analytic continuation of W — •Ramón L. Panadés Barrueta and Dorothea Golze — Theoretische Chemie, Technische Universität Dresden, Bergstr. 66c, 01062 Dresden, Deutschland

Many-body methods, like the GW approximation, have recently proven to be a highly effective tool for computing core-level excitations [1]. In particular, the contour deformation (CD) is an efficient, scalable and numerically stable approach that has enabled core-level calculations on systems up to 100 atoms [2]. In this work, we reduce the scaling of CD applied to core-levels from O(N⁵) to O(N⁴), using an analytic continuation of the screened Coulomb interaction W [3]. The new method (CD-WAC) has been implemented in FHI-aims. CD-WAC has been extensively tested on well established benchmark sets like the GW100 and the CORE65, reporting MAEs of less than 5 meV with respect to CD. The theoretical scaling has been confirmed by performing scaling experiments on large acene chains and amorphous carbon. Speedups of 5 times have been attained with CD-WAC for the largest systems.

[1] D. Golze, M. Dvorak, and P. Rinke. Front. Chem., 7:377, 2019.

[2] D. Golze, J. Wilhelm, M.J. Van Setten, and P. Rinke. J. Chem. Theory Comput., 14(9):4856-4869, 2018.

[3] I. Duchemin and X. Blase. J. Chem. Theory Comput., 16(3):1742-1756, 2020.