Modified linear response for time-dependent density-functional theory: Application to Rydberg and charge-transfer excitations

2006 ◽  
Vol 74 (3) ◽  
Author(s):  
Chunping Hu ◽  
Osamu Sugino ◽  
Yoshiyuki Miyamoto
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Linear Response ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Theory Application ◽  
Dependent Density

scholarly journals Challenging adiabatic time-dependent density functional theory with a Hubbard dimer: the case of time-resolved long-range charge transfer

2014 ◽  
Vol 16 (28) ◽  
pp. 14504-14513 ◽  
Author(s):  
Johanna I. Fuks ◽  
Neepa T. Maitra
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Simple Model ◽  
Linear Response ◽  
Density Functional ◽  
Response Spectra ◽  
Time Dependent ◽  
Functional Theory ◽  
Time Resolved ◽  
Dependent Density

Adiabatic TDDFT fails for time-resolved charge-transfer in a simple model, even when linear response spectra is accurate.

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.

Sign in / Sign up

Export Citation Format

Share Document