scholarly journals Self-consistent DFT+U method for real-space time-dependent density functional theory calculations

2017 ◽  
Vol 96 (24) ◽  
Author(s):  
Nicolas Tancogne-Dejean ◽  
Micael J. T. Oliveira ◽  
Angel Rubio
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Real Space ◽  
Space Time ◽  
Time Dependent ◽  
Functional Theory ◽  
Self Consistent ◽  
Dependent Density

The optical response of nanoclusters under confinement

RSC Advances ◽  
2015 ◽  
Vol 5 (94) ◽  
pp. 77478-77489 ◽  
Author(s):  
Balasaheb J. Nagare
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Optical Response ◽  
Real Space ◽  
Space Time ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

We report the optical properties of metallic and semiconductor nanoclusters with various sizes as a function of confinement using real-space time dependent density functional theory (TDDFT).

scholarly journals Ground- and excited-state characteristics in photovoltaic polymer N2200

RSC Advances ◽  
2021 ◽  
Author(s):  
Guanzhao Wen ◽  
Xianshao Zou ◽  
Rong Hu ◽  
Jun Peng ◽  
Zhifeng Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Steady State ◽  
Excited States ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Time Resolved ◽  
Dependent Density

Ground- and excited-states properties of N2200 have been studied by steady-state and time-resolved spectroscopies as well as time-dependent density functional theory calculations.

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