Eliminating spin-contamination of spin-flip time dependent density functional theory within linear response formalism by the use of zeroth-order mixed-reference (MR) reduced density matrix

2018 ◽  
Vol 149 (10) ◽  
pp. 104101 ◽  
Author(s):  
Seunghoon Lee ◽  
Michael Filatov ◽  
Sangyoub Lee ◽  
Cheol Ho Choi
Keyword(s):  
Density Functional Theory ◽  
Density Matrix ◽  
Linear Response ◽  
Density Functional ◽  
Time Dependent ◽  
Reduced Density Matrix ◽  
Zeroth Order ◽  
Functional Theory ◽  
Reduced Density ◽  
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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