Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal-organic clusters
Journal article, 2021

Electronic circular dichroism (ECD) is a powerful spectroscopy method for investigating chiral properties at the molecular level. ECD calculations with the commonly used linear-response time-dependent density functional theory (LR-TDDFT) framework can be prohibitively costly for large systems. To alleviate this problem, we present here an ECD implementation within the projector augmented-wave method in a real-time-propagation TDDFT framework in the open-source GPAW code. Our implementation supports both local atomic basis sets and real-space finite-difference representations of wave functions. We benchmark our implementation against an existing LR-TDDFT implementation in GPAW for small chiral molecules. We then demonstrate the efficiency of our local atomic basis set implementation for a large hybrid nanocluster and discuss the chiroptical properties of the cluster.


Esko Makkonen

Aalto University

Tuomas Rossi

Aalto University

Chalmers, Physics, Condensed Matter and Materials Theory

A. H. Larsen

Simune Atomistics S.L.

O. Lopez-Acevedo

Universidad de Antioquia

Patrick Rinke

Aalto University

Mikael Juhani Kuisma

University of Jyväskylä

Xi Chen

Aalto University

Journal of Chemical Physics

0021-9606 (ISSN) 1089-7690 (eISSN)

Vol. 154 11 114102

Subject Categories

Atom and Molecular Physics and Optics

Theoretical Chemistry

Computer Science





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