Trajectory Surface Hopping Approach to Condensed-Phase Nonradiative Relaxation Dynamics Using Divide-and-Conquer Spin-Flip Time-Dependent Density-Functional Tight Binding

2021 ◽  
Author(s):  
Hiroki Uratani ◽  
Takeshi Yoshikawa ◽  
Hiromi Nakai
Keyword(s):  
Condensed Phase ◽  
Density Functional ◽  
Tight Binding ◽  
Time Dependent ◽  
Divide And Conquer ◽  
Relaxation Dynamics ◽  
Nonradiative Relaxation ◽  
Surface Hopping ◽  
Spin Flip ◽  
Dependent Density

Spin‐flip approach within time‐dependent density functional tight‐binding method: Theory and applications

2020 ◽  
Vol 41 (16) ◽  
pp. 1538-1548
Author(s):  
Mayu Inamori ◽  
Takeshi Yoshikawa ◽  
Yasuhiro Ikabata ◽  
Yoshifumi Nishimura ◽  
Hiromi Nakai
Keyword(s):  
Density Functional ◽  
Tight Binding ◽  
Time Dependent ◽  
Spin Flip ◽  
Tight Binding Method ◽  
Dependent Density

Impact of vibronic coupling effects on light-driven charge transfer in pyrene-functionalized middle and large-sized Metalloid Gold Nanoclusters from Ehrenfest dynamics.

2021 ◽  
Author(s):  
Adrian Dominguez-Castro ◽  
Thomas Frauenheim
Keyword(s):  
Molecular Dynamics ◽  
Charge Transfer ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Gold Nanoclusters ◽  
Tight Binding ◽  
Time Dependent ◽  
Effective Strategy ◽  
Dynamics Simulations ◽  
Dependent Density

Theoretical calculations are an effective strategy to comple- ment and understand experimental results in atomistic detail. Ehrenfest molecular dynamics simulations based on the real-time time-dependent density functional tight-binding (RT-TDDFTB) approach...

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