Coarse-Grained Time-Dependent Density Functional Simulation of Charge Transfer in Complex Systems: Application to Hole Transfer in DNA

2010 ◽  
Vol 114 (34) ◽  
pp. 11221-11240 ◽  
Author(s):  
Tomáš Kubař ◽  
Marcus Elstner
Keyword(s):  
Charge Transfer ◽  
Complex Systems ◽  
Density Functional ◽  
Time Dependent ◽  
Coarse Grained ◽  
Hole Transfer ◽  
Functional Simulation ◽  
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...

Inter-subsystem charge-transfer excitations in exact subsystem time-dependent density-functional theory

2019 ◽  
Vol 151 (17) ◽  
pp. 174109 ◽  
Author(s):  
Johannes Tölle ◽  
Michael Böckers ◽  
Niklas Niemeyer ◽  
Johannes Neugebauer
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density
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