ArticleJournal of chemical theory and computation2021
Time-Resolved Excited-State Analysis of Molecular Electron Dynamics by TDDFT and Bethe-Salpeter Equation Formalisms.
Article in Journal of chemical theory and computation, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Time-Dependent Open-Quantum Approach to Two-Dimensional Electronic Spectroscopy within a GW/BSE Active Space.Journal of chemical theory and computation · 2026Article
- Simulating the Electronic Circular Dichroism of Chlorophyll b in the Presence of a Gold Nanosphere.The journal of physical chemistry. B · 2026Article
- Modeling molecular environment of allomorphic N-salicylidene-4-halo-aniline crystals through iterative QM/QM' structural optimization.Journal of molecular modeling · 2025Article
- Study of the Photoinduced Charge Injection in the Reaction Intermediate of the Dehydrogenation of Formic Acid on Palladium.Journal of computational chemistry · 2025Article
- Time-Resolved Circular Dichroism in Molecules: Experimental and Theoretical Advances.Molecules (Basel, Switzerland) · 2024Review
- Peeking into the Femtosecond Hot-Carrier Dynamics Reveals Unexpected Mechanisms in Plasmonic Photocatalysis.Journal of the American Chemical Society · 2024Article
- Time Evolution of Plasmonic Features in Pentagonal Ag Clusters.Molecules (Basel, Switzerland) · 2023Article
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Authors and funding
6 authors.
Funding
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Abstract
In this work, a theoretical and computational set of tools to study and analyze time-resolved electron dynamics in molecules, under the influence of one or more external pulses, is presented. By coupling electronic-structure methods with the resolution of the time-dependent Schrödinger equation, we developed and implemented the time-resolved induced density of the electronic wavepacket, the time-resolved formulation of the differential projection density of states (ΔPDOS), and of transition contribution map (TCM) to look at the single-electron orbital occupation and localization change in time. Moreover, to further quantify the possible charge transfer, we also defined the energy-integrated ΔPDOS and the fragment-projected TCM. We have used time-dependent density-functional theory (TDDFT), as implemented in ADF software, and the Bethe-Salpeter equation, as provided by MolGW package, for the description of the electronic excited states. This suite of postprocessing tools also provides the time evolution of the electronic states of the system of interest. To illustrate the usefulness of these postprocessing tools, excited-state populations have been computed for HBDI (the chromophore of GFP) and DNQDI molecules interacting with a sequence of two pulses. Time-resolved descriptors have been applied to study the time-resolved electron dynamics of HBDI, DNQDI, LiCN (being a model system for dipole switching upon highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) electronic excitation), and Ag
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