ArticlePhysical chemistry chemical physics : PCCP2020
Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations.
Article in Physical chemistry chemical physics : PCCP, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed, 20 citations in OpenAlex.
- Computational Discovery of Design Principles for Plasmon-Driven Bond Activation on Alloy Antenna Reactors.ACS nano · 2025Article
- Recent Advances in Real-Time Time-Dependent Density Functional Theory Simulations of Plasmonic Nanostructures and Plasmonic Photocatalysis.ACS nanoscience Au · 2023Review
- Visualization of Electron Density Changes Along Chemical Reaction Pathways.Molecular physics · 2023Article
- Analytic high-order energy derivatives for metal nanoparticle-mediated infrared and Raman scattering spectra within the framework of quantum mechanics/molecular mechanics model with induced charges and dipoles.The Journal of chemical physics · 2022Article
- Quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis.The Journal of chemical physics · 2021Article
- Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations.Physical chemistry chemical physics : PCCP · 2020Article
Corrections and comments
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Authors and funding
10 authors at 5 institutions in 3 countries.
Funding
Abstract
In this article, we report a scheme to analyze and visualize the energy density fluctuations during the real-time time-dependent density functional theory (RT-TDDFT) simulations. Using Ag4-N2 complexes as examples, it is shown that the grid-based Kohn-Sham energy density can be computed at each time step using a procedure from Nakai and coworkers. Then the instantaneous energy of each molecular fragment (such as Ag4 and N2) can be obtained by partitioning the Kohn-Sham energy densities using Becke or fragment-based Hirshfeld (FBH) scheme. A strong orientation-dependence is observed for the energy flow between the Ag4 cluster and a nearby N2 molecule in the RT-TDDFT simulations. Future applications of such an energy density analysis in electron dynamics simulations are discussed.
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Registered trials
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