scholarly journals Time-dependent fluorescence in nanoconfined solvents: Linear-response approximations and Gaussian statistics

2011 ◽  
Vol 135 (8) ◽  
pp. 084511 ◽  
Author(s):  
Brian B. Laird ◽  
Ward H. Thompson
Keyword(s):  
Linear Response ◽  
Time Dependent ◽  
Gaussian Statistics

Electron transfer with TD-Split, a linear response time-dependent method

2011 ◽  
Vol 391 (1) ◽  
pp. 62-68 ◽  
Author(s):  
Lizette A. Bartell ◽  
Randa Reslan ◽  
Michael R. Wall ◽  
Robert D. Kennedy ◽  
Daniel Neuhauser
Keyword(s):  
Electron Transfer ◽  
Response Time ◽  
Linear Response ◽  
Time Dependent

Dynamic Fields and Response Properties

2020 ◽  
pp. 473-554
Author(s):  
Jochen Autschbach
Keyword(s):  
Absorption Coefficient ◽  
Linear Response ◽  
Optical Rotation ◽  
Polarized Light ◽  
Linear Response Theory ◽  
Time Dependent ◽  
Electronic Transitions ◽  
Orbital Theory ◽  
Response Properties ◽  
Set Up

It is shown how electronic transitions can be induced by the interaction with an electromagnetic wave of a suitable frequency. The rate of a transition between two electronic states induced by a time-dependent field is derived. The transition rate expression is used to calculate the absorption coefficient due to electronic transitions. The differential absorption coefficient for left and right circular polarized light is specific to chiral molecules and has different signs for a pair of enantiomers. The discussion then shifts to general functions describing the response of an atom or molecule to an external. The ideas developed thus far are then applied to the dynamic polarizability, molecular linear response functions in general, and the optical rotation. Linear response theory is set up within time-dependent molecular orbital theory. The Chapter concludes with a discussion of non-linear response properties and two-photon absorption.

scholarly journals Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations

2020 ◽  
Vol 22 (46) ◽  
pp. 26852-26864 ◽  
Author(s):  
Zheng Pei ◽  
Junjie Yang ◽  
Jingheng Deng ◽  
Yuezhi Mao ◽  
Qin Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Response Time ◽  
Linear Response ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Tddft Calculations ◽  
Density Analysis ◽  
Dependent Density

Inspired by the analysis of Kohn–Sham energy densities by Nakai and coworkers, we extended the energy density analysis to linear-response time-dependent density functional theory (LR-TDDFT) calculations.

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