Regensburg 2022 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 50: Frontiers of Electronic Structure Theory: Focus on Artificial Intelligence Applied to Real Materials 2

O 50.1: Vortrag

Mittwoch, 7. September 2022, 15:00–15:15, S054

Automating the Generation of Linearized Augmented Planewave Basis Functions — •Hannah Kleine¹, Sven Lubeck¹, Andris Gulans², and Claudia Draxl¹ — ¹Humboldt-Universität zu Berlin — ²University of Latvia

The linearized augmented planewave (LAPW) and local orbitals (LO) method is known to be a highly precise scheme for solving the Kohn-Sham equations of density-functional theory (DFT) for solids. One drawback, however, is that the LAPW and LO basis functions depend on linearization energies which are material dependent. We propose an approach that allows us to compute the linearization energies from the number of nodes of the respective atomic function. It is implemented in the all-electron full-potential computer package exciting [1]. Following this prescription, we are able to automatize the generation of linearly independent basis functions for any material. This approach not only improves the usability of the method, it also leads to better reproducibility of results, and prepares the code for high-throughput calculations.
[1] A. Gulans et al., J. Phys. Condens. Matter 26, 363202 (2014).