SKM 2023 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 17: Focus Session: Frontiers of Electronic-Structure Theory II (joint session O/HL)

O 17.2: Vortrag

Montag, 27. März 2023, 15:30–15:45, TRE Ma

Speedup of structural optimisations using hybrid functionals: Case studies for energy materials — •Daniel Fritsch — Weierstrass Institute for Applied Analysis and Stochastics, Mohrenstr. 39, 10117 Berlin, Germany — Helmholtz-Zentrum Berlin für Materialien und Energie, Hahn-Meitner-Platz 1, Berlin, 14109, Germany

First-principles calculations based on density functional theory have been established as de facto standard for computational materials investigations. Depending on the size of the unit cell, for every material of interest a suitable choice for the unknown exchange and correlation functional has to be made; taking not only into account the desired accuracy, but also the available computational resources.

In recent years, a promising combination of two approaches emerged, starting from a structural relaxation based on a simpler (semi)local functional, supplemented by a single shot hybrid functional calculation. Here, we propose a new method for combining different levels of exchange and correlation functional for structural relaxations.

In a first benchmarking step, this new method will be applied to various sets of promising energy materials, where full hybrid functional calculations are available, with a main focus on the performance of this new approach on the structural properties and the required computational resources. In a second step, this new approach will be applied to materials, which up-to-now have not been accessible to hybrid functional calculations due to the required computational resources. All the presented results on the structural, electronic, and optical properties will be critically discussed alongside experimental findings.