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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 75: Frontiers in Electronic-Structure Theory - Focus on Electron-Phonon Interactions IV (joint session O/CPP/DS/HL)

CPP 75.4: Vortrag

Mittwoch, 18. März 2020, 16:00–16:15, GER 38

Precise yet Fast High-Throughput Search for Thermal Insulators — •Florian Knoop, Thomas A.R. Purcell, Matthias Scheffler, and Christian Carbogno — Fritz-Haber-Institut der Max-Planck-Gesellschaft

We present a systematic and numerically precise computational search for thermal insulators in material space performed with the FHI-vibes high-throughput framework [1]. FHI-vibes employs a robust metric that quantifies the degree of anharmonicity in the nuclear dynamics via the statistical comparison of first-principles forces with those forces that would act in the harmonic approximation. This enables us to efficiently scan over many materials, including complex oxides and chalcogenides as well as ternary structures like perovskites. By this means, we single out strongly anharmonic systems, for which we perform ab initio Green-Kubo simulations to assess their thermal conductivities, thereby naturally including all anharmonic effects [2]. Our strategy allows to avoid redundant calculations and to achieve a much higher quality of information than traditional high-thoughput studies. Besides validating the performed search and analyzing its results, we discuss how big-data analytics techniques can be utilized to further accelerate and guide this search.

[1] https://vibes.fhi-berlin.mpg.de

[2] C. Carbogno, R. Ramprasad, and M. Scheffler, Phys. Rev. Lett. 118, 175901 (2017)