Nonadiabatic dynamics and simulation of time resolved photoelectron spectra within time-dependent density functional theory: Ultrafast photoswitching in benzylideneaniline

2008 ◽  
Vol 129 (16) ◽  
pp. 164118 ◽  
Author(s):  
Roland Mitrić ◽  
Ute Werner ◽  
Vlasta Bonačić-Koutecký
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Photoelectron Spectra ◽  
Time Dependent ◽  
Nonadiabatic Dynamics ◽  
Functional Theory ◽  
Time Resolved ◽  
Dependent Density

scholarly journals Ground- and excited-state characteristics in photovoltaic polymer N2200

RSC Advances ◽  
2021 ◽  
Author(s):  
Guanzhao Wen ◽  
Xianshao Zou ◽  
Rong Hu ◽  
Jun Peng ◽  
Zhifeng Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Steady State ◽  
Excited States ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Time Resolved ◽  
Dependent Density

Ground- and excited-states properties of N2200 have been studied by steady-state and time-resolved spectroscopies as well as time-dependent density functional theory calculations.

scholarly journals Challenging adiabatic time-dependent density functional theory with a Hubbard dimer: the case of time-resolved long-range charge transfer

2014 ◽  
Vol 16 (28) ◽  
pp. 14504-14513 ◽  
Author(s):  
Johanna I. Fuks ◽  
Neepa T. Maitra
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Simple Model ◽  
Linear Response ◽  
Density Functional ◽  
Response Spectra ◽  
Time Dependent ◽  
Functional Theory ◽  
Time Resolved ◽  
Dependent Density

Adiabatic TDDFT fails for time-resolved charge-transfer in a simple model, even when linear response spectra is accurate.

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