Berlin 2024 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 29: Poster II

MM 29.4: Poster

Dienstag, 19. März 2024, 17:00–19:00, Poster B

Using dynasor 2.0 for connecting 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

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 related current correlation functions. Analysis of these functions provides insight into the dynamics of a system, without the need for perturbative methods. Access to correlation functions allows for the direct prediction of experimental spectra by weighing the functions with cross sections (or form factors) of, e.g., neutrons, X-rays or electrons. Here, we show the wide variety of use-cases of dynasor, which has recently seen a major upgrade to version 2.0. Examples include static and dynamic structure factors, different experimental spectrum predictions, and phonon dispersions for a diverse set of systems.

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