Excited-state absorption in tetrapyridyl porphyrins: comparing real-time and quadratic-response time-dependent density functional theory

2017 ◽  
Vol 19 (40) ◽  
pp. 27452-27462 ◽  
Author(s):  
David N. Bowman ◽  
Jason C. Asher ◽  
Sean A. Fischer ◽  
Christopher J. Cramer ◽  
Niranjan Govind
Keyword(s):  
Density Functional Theory ◽  
Real Time ◽  
Linear Response ◽  
Density Functional ◽  
Excited State Absorption ◽  
Time Dependent ◽  
Free Base ◽  
Functional Theory ◽  
Quadratic Response ◽  
Dependent Density

Three meso-substituted tetrapyridyl porphyrins (free base, Ni(ii), and Cu(ii)) were investigated for their optical limiting (OL) capabilities using real-time (RT-), linear-response (LR-), and quadratic-response (QR-) time-dependent density functional theory (TDDFT) methods.

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

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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