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RESEARCH PRODUCT
Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal–organic clusters
Esko MakkonenTuomas P. RossiAsk Hjorth LarsenOlga Lopez-acevedoPatrick RinkeMikael KuismaXi Chensubject
Chemical Physics (physics.chem-ph)Condensed Matter - Materials Sciencemagneettiset ominaisuudetCondensed Matter - Mesoscale and Nanoscale PhysicsspektroskopiatiheysfunktionaaliteoriaMaterials Science (cond-mat.mtrl-sci)FOS: Physical sciencesorganometalliyhdisteetoptiset ominaisuudetPhysics - Chemical PhysicsMesoscale and Nanoscale Physics (cond-mat.mes-hall)Physics::Atomic and Molecular Clustersnanohiukkasetdescription
| openaire: EC/H2020/838996/EU//RealNanoPlasmon 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. Peer reviewed
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2020-07-16 |