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 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.

ODE integration schemes for plane-wave real-time time-dependent density functional theory

2019 ◽  
Vol 150 (1) ◽  
pp. 014101 ◽  
Author(s):  
Daniel A. Rehn ◽  
Yuan Shen ◽  
Marika E. Buchholz ◽  
Madan Dubey ◽  
Raju Namburu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Plane Wave ◽  
Real Time ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Integration Schemes ◽  
Dependent Density
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