6533b7dbfe1ef96bd12708fe
RESEARCH PRODUCT
false
subject
PhysicsCircular dichroism010304 chemical physicsBasis (linear algebra)General Physics and AstronomyTime-dependent density functional theory010402 general chemistry01 natural sciences0104 chemical sciencesComputational physics0103 physical sciencesPhysics::Atomic and Molecular ClustersCluster (physics)Density functional theoryPhysical and Theoretical ChemistryWave functionSpectroscopyBasis setdescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2021-03-21 | The Journal of Chemical Physics |