Accelerating Excitation Energy Computation in Molecules and Solids within Linear-Response Time-Dependent Density Functional Theory via Interpolative Separable Density Fitting Decomposition

2020 ◽  
Vol 16 (2) ◽  
pp. 964-973 ◽  
Author(s):  
Wei Hu ◽  
Jie Liu ◽  
Yingzhou Li ◽  
Zijing Ding ◽  
Chao Yang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Response Time ◽  
Excitation Energy ◽  
Linear Response ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Density Fitting ◽  
Energy Computation ◽  
Dependent Density

scholarly journals Can We See the Energy Densities? II. Insights from Linear-Response Time-Dependent Density Functional Theory Calculations

2020 ◽  
Author(s):  
Zheng Pei ◽  
junjie yang ◽  
Jingheng Deng ◽  
Yuezhi Mao ◽  
Qin Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Energy Density ◽  
Response Time ◽  
Excitation Energy ◽  
Linear Response ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

Inspired by the analysis of Kohn-Sham energy densities by Nakai et al, we extended the energy density analysis to linear-response time-dependent density functional theory (LR-TDDFT) calculations. Using ethylene-tetrafluoroethylene and oxyluciferin–water complexes as examples, distinctive distribution patterns were demonstrated for the excitation energy densities of local excitations (within a molecular fragment) and charge-transfer excitations (between molecular fragments). It also provided a simple way to compute the effective energy of both hot carriers (particle and hole) from charge-transfer excitations via an integration of the excitation energy density over the donor<br>and acceptor grid points.

scholarly journals Can We See the Energy Densities? II. Insights from Linear-Response Time-Dependent Density Functional Theory Calculations

2020 ◽  
Author(s):  
Zheng Pei ◽  
junjie yang ◽  
Jingheng Deng ◽  
Yuezhi Mao ◽  
Qin Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Energy Density ◽  
Response Time ◽  
Excitation Energy ◽  
Linear Response ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

Inspired by the analysis of Kohn-Sham energy densities by Nakai et al, we extended the energy density analysis to linear-response time-dependent density functional theory (LR-TDDFT) calculations. Using ethylene-tetrafluoroethylene and oxyluciferin–water complexes as examples, distinctive distribution patterns were demonstrated for the excitation energy densities of local excitations (within a molecular fragment) and charge-transfer excitations (between molecular fragments). It also provided a simple way to compute the effective energy of both hot carriers (particle and hole) from charge-transfer excitations via an integration of the excitation energy density over the donor<br>and acceptor grid points.

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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