SKM 2023 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 84: Focus Session: Making Experimental Data F.A.I.R. – New Concepts for Research Data Management I (joint session O/TT)

O 84.9: Vortrag

Donnerstag, 30. März 2023, 17:45–18:00, WIL A317

FAIR Data Infrastructure for Computation: Standardize lattice model definitions — •Jonas Schwab¹, José M. Pizarro², Florian Goth¹, Jefferson Stafusa E. Portela¹, Luca M. Ghiringhelli², and Fakher F. Assaad¹ — ¹Institut für Theoretische Physik und Astrophysik and Würzburg-Dresden Cluster of Excellence ct.qmat, Universität Würzburg, 97074 Würzburg, Germany — ²Institut für Physik und IRIS-Adlershof, Humboldt-Universität zu Berlin

DFT calculations lead to low-energy effective models. A modern example would be Kitaev types spin Hamiltonains for RuCl3. Once the model is specified, many different many-body calculations can be carried out. We will present our draft for a universal metadata standard for defining these lattice models. The goal is to have a common language that enables interoperability between the numerous different algorithms and codes used for simulating condensed matter lattice models.