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 50.9: Vortrag
Mittwoch, 7. September 2022, 17:00–17:15, S054
Real-Time Time-Dependent Density Functional Theory within the FHI-aims code — Joscha Hekele1, Yi Yao2, Volker Blum2, Yosuke Kanai3, and •Peter Kratzer1 — 1Faculty of Physics, University Duisburg-Essen, 47057 Duisburg, Germany — 2Thomas Lord Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA — 3Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27599, USA
We present a high-precision all-electron RT-TDDFT implementation using numerical atom-centered orbital (NAO) basis functions into FHI-aims. First, RT-TDDFT results are validated against linear-response TDDFT results for the molecules of Thiel’s test set and the importance of basis augmentation for adequate convergence is confirmed. Adopting a velocity-gauge formalism, dielectric properties of crystalline materials are calculated. Taking advantage of the all-electron full-potential implementation, we present applications to soft X-ray spectra of H2O using hybrid functionals. Moreover, numerical performance tests are presented showing almost linear scaling on parallel computers.