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

Esko Makkonen, Tuomas P. Rossi*, Ask Hjorth Larsen, Olga Lopez-Acevedo, Patrick Rinke, Mikael Kuisma, Xi Chen

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

1 Citation (Scopus)
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Abstract

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.

Original languageEnglish
Article number114102
Number of pages8
JournalJournal of Chemical Physics
Volume154
Issue number11
DOIs
Publication statusPublished - 21 Mar 2021
MoE publication typeA1 Journal article-refereed

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