aalto1 untyped-item.component.html
Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal-organic clusters
Loading...
Access rights
openAccess
publishedVersion
URL
Journal Title
Journal ISSN
Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
This publication is imported from Aalto University research portal.
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
Unless otherwise stated, all rights belong to the author. You may download, display and print this publication for Your own personal use. Commercial use is prohibited.
Date
Department
Major/Subject
Mcode
Degree programme
Language
en
Pages
8
Series
Journal of Chemical Physics, Volume 154, issue 11
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.
Description
| openaire: EC/H2020/838996/EU//RealNanoPlasmon
Keywords
Other note
Citation
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, vol. 154, no. 11, 114102. https://doi.org/10.1063/5.0038904