Generalized time-dependent density-functional-theory response functions for spontaneous density fluctuations and nonlinear response: Resolving the causality paradox in real time

2005 ◽  
Vol 71 (2) ◽  
Author(s):  
Shaul Mukamel
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Nonlinear Response ◽  
Density Fluctuations ◽  
Time Dependent ◽  
Response Functions ◽  
Functional Theory ◽  
Generalized Time ◽  
Causality Paradox ◽  
Dependent Density

scholarly journals KEY CONCEPTS IN TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY

2001 ◽  
Vol 15 (14) ◽  
pp. 1969-2023 ◽  
Author(s):  
ROBERT VAN LEEUWEN
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Time Dependent ◽  
Response Functions ◽  
Many Body ◽  
Functional Theory ◽  
Key Concepts ◽  
Initial States ◽  
Many Body Systems ◽  
Dependent Density

We give an overview of the underlying concepts of time-dependent density-functional theory. The basic relations between densities, potentials and initial states, for time-dependent many-body systems are discussed. We obtain some new results concerning the invertability of response functions. Some fundamental difficulties associated with the time-dependent action principle are discussed and we show how these difficulties can be resolved by means of the Keldysh formalism.

Plasmon-induced nonlinear response of silver atomic chains

Nanoscale ◽  
2018 ◽  
Vol 10 (18) ◽  
pp. 8600-8605 ◽  
Author(s):  
Lei Yan ◽  
Mengxue Guan ◽  
Sheng Meng
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Nonlinear Response ◽  
Nonlinear Effects ◽  
Time Dependent ◽  
Microscopic Mechanism ◽  
Functional Theory ◽  
Atomic Chains ◽  
Dependent Density

The microscopic mechanism for plasmon-induced nonlinear effects is revealed using time-dependent density functional theory.

Cubic response functions in time-dependent density functional theory

2005 ◽  
Vol 122 (5) ◽  
pp. 054107 ◽  
Author(s):  
Branislav Jansik ◽  
Paweł Sałek ◽  
Dan Jonsson ◽  
Olav Vahtras ◽  
Hans Ågren
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Time Dependent ◽  
Response Functions ◽  
Functional Theory ◽  
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 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.

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