Visualizing and characterizing excited states from time-dependent density functional theory-Reference-Cited by-同舟云学术

Visualizing and characterizing excited states from time-dependent density functional theory

Published:2024 Issue:5 Volume:26 Page:3755-3794
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Herbert John M.¹^ORCID

Affiliation:

1. Department of Chemistry & Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA

Abstract

Relationships between TD-DFT visualization tools are explored, with an emphasis on characterizing charge separation between the excited electron and the hole.

Funder

National Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D3CP04226J

Reference401 articles.

1. J. M.Herbert , Density-functional theory for electronic excited states , in Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches , ed. C. García-Iriepa and M. Marazzi , Elsevier , Amsterdam , 2023 , ch. 3, pp. 69–118

2. M. E.Casida , Time-dependent density functional response theory for molecules , in Recent Advances in Density Functional Methods, Part I , ed. D. P. Chong , World Scientific , River Edge, NJ , 1995 , ch. 5, vol. I of Recent Advances in Computational Chemistry, pp. 155–192

3. Time-dependent density functional theory within the Tamm–Dancoff approximation

4. On the density matrix based approach to time-dependent density functional response theory

5. C.Ullrich , Time-Dependent Density-Functional Theory: Concepts and Applications , Oxford University Press , New York , 2012

Cited by 8 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Reformulation of Time-Dependent Density Functional Theory for Nonperturbative Dynamics: The Rabi Oscillation Problem Resolved;Physical Review Letters;2024-08-27

2. A new parameterization of the DFT/CIS method with applications to core-level spectroscopy;The Journal of Chemical Physics;2024-07-25

3. Whispering gallery mode sensing through the lens of quantum optics, artificial intelligence, and nanoscale catalysis;Applied Physics Letters;2024-07-15

4. Insights into Halogen-Induced Changes in 4-Anilinoquinazoline EGFR Inhibitors: A Computational Spectroscopic Study;Molecules;2024-06-12

5. Cooperativity of ESPT and Aggregation-Induced Emission Effects—An Experimental and Theoretical Analysis of a 1,3,4-Thiadiazole Derivative;International Journal of Molecular Sciences;2024-03-15