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DS: Fachverband Dünne Schichten

DS 13: Layer Properties

DS 13.4: Vortrag

Mittwoch, 11. März 2026, 16:00–16:15, REC/B214

Automating calculations for advancing the simulations of solid interfaces — •Elisa Damiani, Margherita Marsili, and Maria Clelia Righi — Dipartimento di Fisica e Astronomia, University of Bologna, Italy

Solid-solid interfaces are ubiquitous and simulations help understanding their properties, and may represent powerful screening and designing tools. Often first-principles electronic structure methods must be used: for example to characterize their transport, electronic, optical and magnetic properties, and also their adhesion and friction. Nevertheless, these approaches comes along with computational complexity and costs. In this talk I will present how we address these computational challenges by developing TribChem, a software that automates the creation of interface models, the identification of the optimal computational parameters, job submission, and data retrieval and storage. I will also show how this code has been successfully applied to the systematic study of different classes of interfaces such as metal-metal, metal-semiconductor, and metal-2D-materials ones, and illustrate the current developments that carried out to increase the complexity of the systems that can be addressed (amorphous and molecular solids) employing a Bayesian Optimization approaches.

These results are part of the SLIDE project that has received funding from the European Research Council (ERC) under the European Union*s Horizon 2020 research and innovation program (Grant agreement No. 865633).

Keywords: DFT; automated calculations; interfaces; carbon fims; 2D/metal interfaces