Real-time, local basis-set implementation of time-dependent density functional theory for excited state dynamics simulations

2008 ◽  
Vol 129 (5) ◽  
pp. 054110 ◽  
Author(s):  
Sheng Meng ◽  
Efthimios Kaxiras
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Real Time ◽  
Density Functional ◽  
Time Dependent ◽  
Basis Set ◽  
Functional Theory ◽  
Local Basis ◽  
Dynamics Simulations ◽  
Dependent Density

scholarly journals Can We See the Energy Densities? I. Insights from Real-Time Time-Dependent Density Functional Theory Simulations

2020 ◽  
Author(s):  
junjie yang ◽  
Zheng Pei ◽  
Jingheng Deng ◽  
Qin Wu ◽  
Yuezhi Mao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Energy Density ◽  
Real Time ◽  
Density Functional ◽  
Orientation Dependence ◽  
Density Fluctuations ◽  
Time Dependent ◽  
Functional Theory ◽  
Dynamics Simulations ◽  
Dependent Density

In this work, we report a scheme to evaluate and analysis of energy density fluctuations during the real-time time-dependent density functional theory (RT-TDDFT) simulations. Using Ag<sub>4</sub>–N<sub>2</sub> complexes as examples, it is shown that the energy of each molecular fragment (such as Ag<sub>4</sub> and N<sub>2</sub>) can be readily computed by partitioning Kohn-Sham energy densities using Becke or fragment-based Hirshfeld (FBH) scheme. A strong orientation-dependence is observed for theenergy flow between the Ag<sub>4</sub> cluster and a nearby N<sub>2</sub> molecule in the RT-TDDFT simulations. Future applications of such an energy density analysis in electron dynamics simulations are<br>discussed.

scholarly journals Can We See the Energy Densities? I. Insights from Real-Time Time-Dependent Density Functional Theory Simulations

2020 ◽  
Author(s):  
junjie yang ◽  
Zheng Pei ◽  
Jingheng Deng ◽  
Qin Wu ◽  
Yuezhi Mao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Energy Density ◽  
Real Time ◽  
Density Functional ◽  
Orientation Dependence ◽  
Density Fluctuations ◽  
Time Dependent ◽  
Functional Theory ◽  
Dynamics Simulations ◽  
Dependent Density

In this work, we report a scheme to evaluate and analysis of energy density fluctuations during the real-time time-dependent density functional theory (RT-TDDFT) simulations. Using Ag<sub>4</sub>–N<sub>2</sub> complexes as examples, it is shown that the energy of each molecular fragment (such as Ag<sub>4</sub> and N<sub>2</sub>) can be readily computed by partitioning Kohn-Sham energy densities using Becke or fragment-based Hirshfeld (FBH) scheme. A strong orientation-dependence is observed for theenergy flow between the Ag<sub>4</sub> cluster and a nearby N<sub>2</sub> molecule in the RT-TDDFT simulations. Future applications of such an energy density analysis in electron dynamics simulations are<br>discussed.

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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