scholarly journals Nonadiabatic dynamics with spin-flip vs linear-response time-dependent density functional theory: A case study for the protonated Schiff base C5H6NH2+

2021 ◽  
Vol 155 (12) ◽  
pp. 124111
Author(s):  
Xing Zhang ◽  
John M. Herbert
Keyword(s):  
Density Functional Theory ◽  
Schiff Base ◽  
Response Time ◽  
Linear Response ◽  
Density Functional ◽  
Time Dependent ◽  
Nonadiabatic Dynamics ◽  
Functional Theory ◽  
Dependent Density

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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