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AKjDPG: Arbeitskreis junge DPG

AKjDPG 1: Hacky Hour

AKjDPG 1.4: Vortrag

Donnerstag, 12. März 2026, 11:00–11:30, SCH/A101

An exciting approach to electronic structure calculations — Hannah Kleine, •Kshitij Sinha, Martin Kuban, Marti Raya-Moreno, and Claudia Draxl — Humboldt-Universität zu Berlin, Berlin, Germany

With more than 30,000 scientific papers published annually on electronic-structure theory, navigating the landscape of theoretical approximations, ranging from ground-state density functional theory to advanced excited-state methods can be overwhelming, especially for early-career researchers [1]. This hacky hour aims to lower the barrier to advanced excited-state simulations and foster informed, critical use of modern electronic-structure tools on the example of the exciting code, an all-electron full-potential, open-source DFT package which is known to achieve µ-Ha precision [2,3]. Participants will be guided through practical workflows implemented in interactive notebooks that span multiple levels of theory, starting from ground- state calculations and extending to excited-state approaches such as time-dependent DFT and the Bethe-Salpeter equation. This session is designed as an interactive hacking workspace: with representative systems, direct comparison of methods within a unified code base and user-friendly workflows. Please, find more information about exciting and our session at https://exciting-code.org/dpg-hacky-hour-2026

[1] A. Pribram-Jones, D. A. Gross, and K. Burke, Annu. Rev. Phys. Chem. 66, 283 (2015).

[2] A. Gulans et al, J. Phys.: Condens. Matter 26, 363202 (2014).

[3] A. Gulans et al, Phys.: Rev. B, 97, 161105 (2018).

Keywords: Electronic structure; Density-functional theory; Workflows