scholarly journals Efficient electron dynamics with the planewave-based real-time time-dependent density functional theory: Absorption spectra, vibronic electronic spectra, and coupled electron-nucleus dynamics

2011 ◽  
Vol 135 (24) ◽  
pp. 244112 ◽  
Author(s):  
Seung Kyu Min ◽  
Yeonchoo Cho ◽  
Kwang S. Kim
Keyword(s):  
Density Functional Theory ◽  
Real Time ◽  
Absorption Spectra ◽  
Electronic Spectra ◽  
Density Functional ◽  
Time Dependent ◽  
Electron Dynamics ◽  
Functional Theory ◽  
Dependent Density

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

scholarly journals Prediction of high-valent iron K-edge absorption spectra by time-dependent Density Functional Theory

2011 ◽  
Vol 40 (42) ◽  
pp. 11070 ◽  
Author(s):  
P. Chandrasekaran ◽  
S. Chantal E. Stieber ◽  
Terrence J. Collins ◽  
Lawrence Que, Jr. ◽  
Frank Neese ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectra ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Edge Absorption ◽  
High Valent ◽  
Dependent Density
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