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Updated: Nov 11, 2025
A Technical Guide for Performing Spectroscopic Measurements on Metal-Organic Frameworks
Published on: April 28, 2023
Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to
Esko Makkonen1, Tuomas P Rossi1, Ask Hjorth Larsen2
1Department of Applied Physics, Aalto University, Espoo, Finland.
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.
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