Application of the Real-Time Time-Dependent Density Functional Theory to Excited-State Dynamics of Molecules and 2D Materials

2018 ◽  
Vol 87 (4) ◽  
pp. 041016 ◽  
Author(s):  
Yoshiyuki Miyamoto ◽  
Angel Rubio
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Real Time ◽  
Density Functional ◽  
2D Materials ◽  
Time Dependent ◽  
Functional Theory ◽  
Excited State Dynamics ◽  
The Real ◽  
Dependent Density

scholarly journals Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations

2020 ◽  
Vol 22 (46) ◽  
pp. 26838-26851 ◽  
Author(s):  
Junjie Yang ◽  
Zheng Pei ◽  
Jingheng Deng ◽  
Yuezhi Mao ◽  
Qin Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Energy Density ◽  
Real Time ◽  
Density Functional ◽  
Density Fluctuations ◽  
Time Dependent ◽  
Functional Theory ◽  
The Real ◽  
Dependent Density

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.

scholarly journals Photo-induced degradation of PFASs: Excited-state mechanisms from real-time time-dependent density functional theory

2022 ◽  
Vol 423 ◽  
pp. 127026
Author(s):  
Sharma S.R.K.C. Yamijala ◽  
Ravindra Shinde ◽  
Kota Hanasaki ◽  
Zulfikhar A. Ali ◽  
Bryan M. Wong
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Real Time ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density
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