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MM: Fachverband Metall- und Materialphysik

MM 62: Developement of Calculation Methods III

MM 62.4: Vortrag

Donnerstag, 21. März 2024, 16:30–16:45, C 264

Dynasor 2.0: From simulation to experiment through correlation functions — •Esmée Berger, Erik Fransson, Fredrik Eriksson, Eric Lindgren, and Paul Erhart — Department of Physics, Chalmers University of Technology, Gothenburg, Sweden

Using correlation functions, the full dynamics of a system can be accessed from atomistic simulations. This is particularly relevant for systems where perturbative approaches are not applicable, including liquids, metastable crystal structures, and anharmonic materials. The dynasor package is a flexible and efficient tool for calculating correlation functions, such as static and dynamic structure factors, both partial and total, as well as current correlation functions. Crucially, correlation functions provide a bridge to experiment, as weighing them with cross sections (or form factors) of, e.g., neutrons, X-rays or electrons, allows for the direct prediction of experimental spectra. Here, we demonstrate the new functionalities of dynasor 2.0, now featuring a Python interface, direct support for weighing, and the ability to handle trajectories from more molecular dynamics packages than before. The utility of dynasor is demonstrated through a wide range of examples, including static and dynamic structure factors, different experimental spectrum predictions, and phonon dispersions, for systems ranging from liquid Al to perovskite BZO.

Keywords: Correlation Functions; Molecular Dynamics; Structure Factors; Software