SKM 2023 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 19: Development of Computational Methods: Simulation Methods – Theory

MM 19.5: Vortrag

Dienstag, 28. März 2023, 15:15–15:30, SCH A 251

Higher-order finite difference method for accurate calculation of Wannier centers and position matrix elements — •Minsu Ghim^1,2,3, Jae-Mo Lihm^1,2,3, and Cheol-Hwan Park^1,2,3 — ¹Department of Physics and Astronomy, Seoul National University, Seoul 08826, Korea — ²Center for Correlated Electron Systems, Institute for Basic Science, Seoul 08826, Korea — ³Center for Theoretical Physics, Seoul National University, Seoul 08826, Korea

An accurate calculation of Wannier function centers and position matrix elements is crucial for calculating many physical quantities such as the electric polarization and optical responses from first-principles Wannier interpolation. Since the Fourier transform of the position operator is the gradient in momentum space, a finite difference technique is used to calculate the position matrix elements for Wannier functions. However, so far, only the first-order finite difference has been considered therein. We present a higher-order finite difference method and demonstrate the advantage of our method over the conventional first-order finite difference method.