A1 Journal article (refereed)
Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal–organic clusters (2021)

Makkonen, E., Rossi, T. P., Larsen, A. H., Lopez-Acevedo, O., Rinke, P., Kuisma, M., & Chen, X. (2021). Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal–organic clusters. Journal of Chemical Physics, 154(11), Article 114102. https://doi.org/10.1063/5.0038904

JYU authors or editors

Publication details

All authors or editors: Makkonen, Esko; Rossi, Tuomas P.; Larsen, Ask Hjorth; Lopez-Acevedo, Olga; Rinke, Patrick; Kuisma, Mikael; Chen, Xi

Journal or series: Journal of Chemical Physics

ISSN: 0021-9606

eISSN: 1089-7690

Publication year: 2021

Publication date: 21/03/2021

Volume: 154

Issue number: 11

Article number: 114102

Publisher: AIP Publishing

Publication country: United States

Publication language: English

DOI: https://doi.org/10.1063/5.0038904

Research data link: http://doi.org/10.5281/zenodo.4300008

Publication open access: Openly available

Publication channel open access: Partially open access channel

Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/74717

Web address of parallel published publication (pre-print): https://arxiv.org/abs/2007.08560

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.

Keywords: nanoparticles; organometallic compounds; magnetic properties; optical properties; spectroscopy; density functional theory

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Ministry reporting: Yes

Reporting Year: 2021

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