scholarly journals Determining Excitation-Energy Transfer Times and Mechanisms from Stochastic Time-Dependent Density Functional Theory

2013 ◽  
Vol 117 (46) ◽  
pp. 14408-14419 ◽  
Author(s):  
D. Hofmann-Mees ◽  
H. Appel ◽  
M. Di Ventra ◽  
S. Kümmel
Keyword(s):  
Density Functional Theory ◽  
Energy Transfer ◽  
Excitation Energy ◽  
Density Functional ◽  
Excitation Energy Transfer ◽  
Time Dependent ◽  
Functional Theory ◽  
Stochastic Time ◽  
Transfer Times ◽  
Dependent Density

Photophysical properties of acetylene-linked syn bimane oligomers: a molecular photonic wire

2018 ◽  
Vol 20 (2) ◽  
pp. 1150-1163
Author(s):  
T. S. Chwee ◽  
Z. C. Wong ◽  
M. B. Sullivan ◽  
W. Y. Fan
Keyword(s):  
Density Functional Theory ◽  
Wave Function ◽  
Energy Transfer ◽  
Excitation Energy ◽  
Density Functional ◽  
Photophysical Properties ◽  
Excitation Energy Transfer ◽  
Computational Studies ◽  
Functional Theory ◽  
Photonic Wire

Computational studies using correlated wave function methods and density functional theory were carried out on a series of acetylene-linked bimane oligomers with particular emphasis on their excitonic properties and implications for intra-chain excitation energy transfer (EET).

scholarly journals PEDOT Chain Length and Excitation Energy Dependence from Time-Dependent Density Functional Theory

2015 ◽  
Vol 9 (18) ◽  
pp. 23-28
Author(s):  
Ageo M. de Andrade ◽  
Luis H. Lacerda ◽  
Sergio R. de Lazaro ◽  
Renan A. P. Ribeiro ◽  
Alexandre C. Junior
Keyword(s):  
Density Functional Theory ◽  
Excitation Energy ◽  
Chain Length ◽  
Energy Dependence ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Pedot Chain ◽  
Dependent Density

scholarly journals Can We See the Energy Densities? II. Insights from Linear-Response Time-Dependent Density Functional Theory Calculations

2020 ◽  
Author(s):  
Zheng Pei ◽  
junjie yang ◽  
Jingheng Deng ◽  
Yuezhi Mao ◽  
Qin Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Energy Density ◽  
Response Time ◽  
Excitation Energy ◽  
Linear Response ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

Inspired by the analysis of Kohn-Sham energy densities by Nakai et al, we extended the energy density analysis to linear-response time-dependent density functional theory (LR-TDDFT) calculations. Using ethylene-tetrafluoroethylene and oxyluciferin–water complexes as examples, distinctive distribution patterns were demonstrated for the excitation energy densities of local excitations (within a molecular fragment) and charge-transfer excitations (between molecular fragments). It also provided a simple way to compute the effective energy of both hot carriers (particle and hole) from charge-transfer excitations via an integration of the excitation energy density over the donor<br>and acceptor grid points.

scholarly journals Analytical gradients for excitation energies from frozen-density embedding

2016 ◽  
Vol 18 (31) ◽  
pp. 20955-20975 ◽  
Author(s):  
Arseny Kovyrshin ◽  
Johannes Neugebauer
Keyword(s):  
Density Functional Theory ◽  
Complex Systems ◽  
Excitation Energy ◽  
Density Functional ◽  
Time Dependent ◽  
Excitation Energies ◽  
Functional Theory ◽  
Analytical Gradients ◽  
Dependent Density

Analytical excitation-energy gradients from frozen-density embedding–time-dependent density functional theory are derived and implemented, which are important for photochemistry in complex systems.

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