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Berlin 2024 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 44: Developement of Calculation Methods II

MM 44.8: Talk

Wednesday, March 20, 2024, 17:45–18:00, C 264

Exploring Alternative Dispersion Corrections for the BEEF-vdW Functional — •Elisabeth Keller1, Johannes T. Margraf1, Volker Blum2, and Karsten Reuter11Fritz-Haber-Institut der MPG, Berlin — 2Department of Mechanical Engineering and Materials Science, Duke University, Durham, United States

The BEEF-vdW exchange-correlation functional was developed as a general purpose functional for chemistry and condensed matter physics. As such, BEEF-vdW gives a balanced description for molecular and solid-state systems, making it particularly well-suited to investigate surface science and catalytic processes. However, the use of a nonlocal vdW functional to describe dispersion interactions makes BEEF-vdW computationally expensive and difficult to incorporate in many electronic structure codes. In this work, we therefore explore the use of different alternative dispersion corrections to emulate the general applicability of BEEF-vdW in the FHI-aims code. We discuss the impact that the choice of dispersion correction (TS-vdW, MBD, MBD-NL, XDM) has on the accuracy and computational demand of BEEF-vdW for molecular, surface and solid-state systems.

Keywords: BEEF-vdW; BEEF; vdW Dispersion Correction

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