Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 154, Issue 11, Pages -Publisher
AIP Publishing
DOI: 10.1063/5.0038904
Keywords
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Funding
- Academy of Finland [279240, 295602, 308647, 312556, 314298, 332429]
- European Union's Horizon 2020 research and innovation programme under Marie Skodowska-Curie Grant [838996]
- Marie Curie Actions (MSCA) [838996] Funding Source: Marie Curie Actions (MSCA)
- Academy of Finland (AKA) [295602, 314298, 312556, 308647, 332429, 332429, 314298, 312556, 308647, 295602] Funding Source: Academy of Finland (AKA)
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ECD is a powerful spectroscopy method for studying molecular chiral properties, but calculations with LR-TDDFT can be costly. A new ECD implementation within the GPAW code was developed, supporting local atomic basis sets and finite-difference representations. The implementation was benchmarked against LR-TDDFT for small chiral molecules and showed efficiency for a large hybrid nanocluster, discussing its chiroptical properties.
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.
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