SKM 2023 – scientific programme
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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: Talk
Thursday, March 30, 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.