scholarly journals Implemented advance Surface-Hopping functional in time dependent Density Functional Theory (TDDFT) simulator package for modeling of nonlinear X-ray spectroscopy in complex molecular materials

2021 ◽  
Author(s):  
Tammie Nelson ◽  
Huajing Song
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Time Dependent ◽  
Molecular Materials ◽  
Functional Theory ◽  
Surface Hopping ◽  
X Ray ◽  
Dependent Density

scholarly journals Core and valence excitations in resonant X-ray spectroscopy using restricted excitation window time-dependent density functional theory

2012 ◽  
Vol 137 (19) ◽  
pp. 194306 ◽  
Author(s):  
Yu Zhang ◽  
Jason D. Biggs ◽  
Daniel Healion ◽  
Niranjan Govind ◽  
Shaul Mukamel
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
X Ray ◽  
Dependent Density

Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry

2008 ◽  
Vol 129 (12) ◽  
pp. 124108 ◽  
Author(s):  
Enrico Tapavicza ◽  
Ivano Tavernelli ◽  
Ursula Rothlisberger ◽  
Claudia Filippi ◽  
Mark E. Casida
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Classical Trajectory ◽  
Time Dependent ◽  
Functional Theory ◽  
Surface Hopping ◽  
Dependent Density
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