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O: Fachverband Oberflächenphysik

O 85: New Methods: Theory

O 85.3: Vortrag

Donnerstag, 20. März 2025, 11:00–11:15, H25

Real-time Bethe-Salpeter Equation for optical properties of molecules -- Implementation and benchmark calculations — •Štěpán Marek, Maximilian Graml, and Jan Wilhelm — Institute of Theoretical Physics and Regensburg Center for Ultrafast Nanoscopy, University of Regensburg, Regensburg, Germany

We present an implementation of a real-time version of the Bethe-Salpeter equation (RT-BSE) in CP2K, offering new capabilities for investigating electron dynamics in molecules under laser excitation. The RT-BSE implementation is tested on Thiel's molecular benchmark set - a set of organic molecules of various types. We evaluate the accuracy and performance of the RT-BSE approach for the determination of absorption spectra of molecules, with respect to the Casida-BSE approach. We discuss the scaling of the method to show its potential for studying optical properties of large molecules and complex materials.

Keywords: Bethe-Salpeter equation; molecular absorption; ab-initio; COHSEX self-energy