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 ◽  
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Keyword(s):  
Density Functional Theory ◽  
Real Time ◽  
Density Functional ◽  
Time Dependent ◽  
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Complex Environments ◽  
Functional Theory ◽  
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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 ◽  
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Keyword(s):  
Density Functional Theory ◽  
Plane Wave ◽  
Real Time ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Integration Schemes ◽  
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scholarly journals Subsystem real-time time dependent density functional theory

2015 ◽  
Vol 142 (15) ◽  
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Author(s):  
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Davide Ceresoli ◽  
Michele Pavanello
Keyword(s):  
Density Functional Theory ◽  
Real Time ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density
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