scholarly journals Vibrational (resonance) Raman optical activity with real time time dependent density functional theory

2019 ◽  
Vol 151 (23) ◽  
pp. 234110 ◽  
Author(s):  
Johann Mattiat ◽  
Sandra Luber
2019 ◽  
Vol 150 (1) ◽  
pp. 014101 ◽  
Author(s):  
Daniel A. Rehn ◽  
Yuan Shen ◽  
Marika E. Buchholz ◽  
Madan Dubey ◽  
Raju Namburu ◽  
...  

2015 ◽  
Vol 142 (15) ◽  
pp. 154116 ◽  
Author(s):  
Alisa Krishtal ◽  
Davide Ceresoli ◽  
Michele Pavanello

2009 ◽  
Vol 08 (04) ◽  
pp. 561-574 ◽  
Author(s):  
MICHAEL MUNDT

The linear and nonlinear response of Si 4 and Na 4 to an external perturbation is investigated in the framework of time-dependent density-functional theory. The time-dependent Kohn–Sham equations, which are the central equations in this approach, are solved in real space and real time. A parallelized implementation to solve these nonlinear, one-particle Schrödinger equations is presented. In contrast to Na 4, Si 4 shows high-harmonic generation far beyond the cut-off predicted by the quasiclassical model and predictions for extended systems.


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