A Simplified Spin-Flip Time-Dependent Density Functional Theory Approach for the Electronic Excitation Spectra of Very Large Diradicals

2019 ◽  
Vol 123 (27) ◽  
pp. 5815-5825 ◽  
Author(s):  
Marc de Wergifosse ◽  
Christoph Bannwarth ◽  
Stefan Grimme
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Electronic Excitation ◽  
Time Dependent ◽  
Theory Approach ◽  
Excitation Spectra ◽  
Functional Theory ◽  
Spin Flip ◽  
Dependent Density

Excitation Spectra in the Time-Dependent Density-Functional Theory with Gradient Correction

1999 ◽  
Vol 579 ◽  
Author(s):  
Naoto Uimezawa ◽  
Susumu Saito
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Local Density ◽  
Oscillator Strengths ◽  
Time Dependent ◽  
Basis Set ◽  
Excitation Spectra ◽  
Functional Theory ◽  
Gradient Correction ◽  
Dependent Density

ABSTRACTWe study tile optical absorption spectra of Na clusters using the time-dependent density-functional theory with gradient correction. A jellium-sphere background model, which is free from basis-set incompleteness error and is suitable for the comparison of various theoretical methods, is adopted. For energies of surface-plasinon excitations governing profiles of photoabsorption spectra with huge oscillator strengths., the gradient correction by van Leeiiwen and Baerends with correct asymptotic behavior of the effective potential is found to show considerable improvement over the time-dependent local-density approximation.

Excitation spectra of cubic perovskite titanates

2021 ◽  
Vol 32 ◽  
Author(s):  
Hieu Nguyen-Truong
Keyword(s):  
Density Functional Theory ◽  
Local Field ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Plasmon Mode ◽  
Time Dependent ◽  
Excitation Spectra ◽  
Functional Theory ◽  
Field Effects ◽  
Dependent Density

We calculate excitation spectra of cubic perovskites ATiO3 (A = Ca, Sr, Ba, Pb). The calculations are performed within the time-dependent density functional theory, including local field effects. The theoretical calculations show that the perovskites have a plasmon mode at around 12 eV, which is not observed in experiments.

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