Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal–organic clusters
Copyright policy )Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal–organic clusters
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.
- University of Jyväskylä Finland
- University of Zurich Switzerland
- Center for NanoScience Germany
- Department of Applied Physics Aalto University Finland
- SIMUNE ATOMISTICS SL Spain
Computational chemistry, Chiroptical Spectroscopy in Organic Compound Analysis, spektroskopia, optiset ominaisuudet, Computational physics, ta116, Spectroscopy, Condensed Matter - Materials Science, Crystallography, Geography, Circular Dichroism, Physics, Vibrational Circular Dichroism, Atomic and Molecular Physics, and Optics, Chemistry, Physical Sciences, Projector, Geodesy, magneettiset ominaisuudet, Quantum Coherence in Photosynthesis and Aqueous Systems, ta221, FOS: Physical sciences, Geometry, organometalliyhdisteet, Circular dichroism, Basis (linear algebra), Quantum mechanics, Advancements in Density Functional Theory, Physics - Chemical Physics, Mesoscale and Nanoscale Physics (cond-mat.mes-hall), Time-dependent density functional theory, FOS: Mathematics, Basis set, Chemical Physics (physics.chem-ph), ta114, Condensed Matter - Mesoscale and Nanoscale Physics, tiheysfunktionaaliteoria, Materials Science (cond-mat.mtrl-sci), Optics, Computer science, Materials science, Physics and Astronomy, Density functional theory, nanohiukkaset, Benchmark (surveying), Mathematics
Computational chemistry, Chiroptical Spectroscopy in Organic Compound Analysis, spektroskopia, optiset ominaisuudet, Computational physics, ta116, Spectroscopy, Condensed Matter - Materials Science, Crystallography, Geography, Circular Dichroism, Physics, Vibrational Circular Dichroism, Atomic and Molecular Physics, and Optics, Chemistry, Physical Sciences, Projector, Geodesy, magneettiset ominaisuudet, Quantum Coherence in Photosynthesis and Aqueous Systems, ta221, FOS: Physical sciences, Geometry, organometalliyhdisteet, Circular dichroism, Basis (linear algebra), Quantum mechanics, Advancements in Density Functional Theory, Physics - Chemical Physics, Mesoscale and Nanoscale Physics (cond-mat.mes-hall), Time-dependent density functional theory, FOS: Mathematics, Basis set, Chemical Physics (physics.chem-ph), ta114, Condensed Matter - Mesoscale and Nanoscale Physics, tiheysfunktionaaliteoria, Materials Science (cond-mat.mtrl-sci), Optics, Computer science, Materials science, Physics and Astronomy, Density functional theory, nanohiukkaset, Benchmark (surveying), Mathematics
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