Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal-organic clusters
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
2021-03-21
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en
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8
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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
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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
