Modeling Fast Electron Dynamics with Real-Time Time-Dependent Density Functional Theory: Application to Small Molecules and Chromophores

2011 ◽  
Vol 7 (5) ◽  
pp. 1344-1355 ◽  
Author(s):  
Kenneth Lopata ◽  
Niranjan Govind
Keyword(s):  
Density Functional Theory ◽  
Small Molecules ◽  
Real Time ◽  
Fast Electron ◽  
Density Functional ◽  
Time Dependent ◽  
Electron Dynamics ◽  
Functional Theory ◽  
Theory Application ◽  
Dependent Density

Modeling laser induced molecule excitation using real-time time-dependent density functional theory: application to 5- and 6-benzyluracil

2015 ◽  
Vol 17 (8) ◽  
pp. 5861-5871 ◽  
Author(s):  
Attila Bende ◽  
Valer Toşa
Keyword(s):  
Density Functional Theory ◽  
Real Time ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Time Dependent ◽  
Theory Method ◽  
Functional Theory ◽  
Theory Application ◽  
Molecule Interaction ◽  
Dependent Density

The fully propagated real time-dependent density functional theory method has been applied to study the laser–molecule interaction in 5- and 6-benzyluracil (5BU and 6BU).

scholarly journals Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework

2014 ◽  
Vol 140 (16) ◽  
pp. 164105 ◽  
Author(s):  
Uriel N. Morzan ◽  
Francisco F. Ramírez ◽  
M. Belén Oviedo ◽  
Cristián G. Sánchez ◽  
Damián A. Scherlis ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Real Time ◽  
Density Functional ◽  
Time Dependent ◽  
Electron Dynamics ◽  
Complex Environments ◽  
Functional Theory ◽  
Dependent Density

ODE integration schemes for plane-wave real-time time-dependent density functional theory

2019 ◽  
Vol 150 (1) ◽  
pp. 014101 ◽  
Author(s):  
Daniel A. Rehn ◽  
Yuan Shen ◽  
Marika E. Buchholz ◽  
Madan Dubey ◽  
Raju Namburu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Plane Wave ◽  
Real Time ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Integration Schemes ◽  
Dependent Density
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