Regensburg 2022 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 33: Computational Materials Modelling: Process Schemes / Oxides
MM 33.3: Vortrag
Donnerstag, 8. September 2022, 16:15–16:30, H44
An all-functionals automatic workflow for IR and Raman spectra — •Lorenzo Bastonero1 and Nicola Marzari1,2 — 1University of Bremen, Bremen, Germany — 2EPFL, Lausanne, Switzerland
IR and Raman spectroscopies are among the best methods for the characterisation of materials at small scales, thanks to their fast measurement and high sensibility to local composition and configuration. Theoretical calculations are fundamental for the interpretation of experimental results and for the assessment of thermal properties. DFT has been employed in the last decades as a reliable tool for the analysis of these spectra, although the calculation of vibrational properties has been limited to the use of few functionals. Here, we devise an automatic user-friendly workflow for IR and Raman calculations within the AiiDA infrastructure, which exploits the finite displacements and finite fields to allow application to any complex functional. The package provides at the same time easy access and full customisability, relevant both for less experienced users and more elaborate purposes such as high-throughput searches.