Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of excited-state absorption spectra

2019 ◽  
Vol 150 (9) ◽  
pp. 094112 ◽  
Author(s):  
Marc de Wergifosse ◽  
Stefan Grimme
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Absorption Spectra ◽  
Density Functional ◽  
Nonlinear Response ◽  
Excited State Absorption ◽  
Time Dependent ◽  
Functional Theory ◽  
Response Properties ◽  
Dependent Density

scholarly journals Self-trapping and excited state absorption in fluorene homo-polymer and copolymers with benzothiadiazole and tri-phenylamine

2016 ◽  
Vol 18 (31) ◽  
pp. 21937-21948 ◽  
Author(s):  
Jean-Christophe Denis ◽  
Arvydas Ruseckas ◽  
Gordon J. Hedley ◽  
Andrew B. Matheson ◽  
Martin J. Paterson ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Density Functional ◽  
Excited State Absorption ◽  
Time Dependent ◽  
Dilute Solutions ◽  
Functional Theory ◽  
Self Trapping ◽  
Dependent Density

Excited state absorption (ESA) is studied using time-dependent density functional theory and compared with experiments performed in dilute solutions.

Excited-State Absorption by Linear Response Time-Dependent Density Functional Theory

2020 ◽  
Vol 124 (8) ◽  
pp. 4693-4700 ◽  
Author(s):  
Xiaowei Sheng ◽  
Hongjuan Zhu ◽  
Kai Yin ◽  
Jichao Chen ◽  
Jian Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Response Time ◽  
Linear Response ◽  
Density Functional ◽  
Excited State Absorption ◽  
Time Dependent ◽  
Functional Theory ◽  
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 Prediction of high-valent iron K-edge absorption spectra by time-dependent Density Functional Theory

2011 ◽  
Vol 40 (42) ◽  
pp. 11070 ◽  
Author(s):  
P. Chandrasekaran ◽  
S. Chantal E. Stieber ◽  
Terrence J. Collins ◽  
Lawrence Que, Jr. ◽  
Frank Neese ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectra ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Edge Absorption ◽  
High Valent ◽  
Dependent Density
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