scholarly journals Analytical gradients for excitation energies from frozen-density embedding

2016 ◽  
Vol 18 (31) ◽  
pp. 20955-20975 ◽  
Author(s):  
Arseny Kovyrshin ◽  
Johannes Neugebauer
Keyword(s):  
Density Functional Theory ◽  
Complex Systems ◽  
Excitation Energy ◽  
Density Functional ◽  
Time Dependent ◽  
Excitation Energies ◽  
Functional Theory ◽  
Analytical Gradients ◽  
Dependent Density

Analytical excitation-energy gradients from frozen-density embedding–time-dependent density functional theory are derived and implemented, which are important for photochemistry in complex systems.

INVESTIGATION OF DOMINANT ELECTRON CONFIGURATIONS IN TIME-DEPENDENT DENSITY FUNCTIONAL THEORY

2005 ◽  
Vol 04 (01) ◽  
pp. 265-280 ◽  
Author(s):  
SUSUMU YANAGISAWA ◽  
TAKAO TSUNEDA ◽  
KIMIHIKO HIRAO
Keyword(s):  
Density Functional Theory ◽  
Small Molecules ◽  
Excited States ◽  
Density Functional ◽  
Time Dependent ◽  
Response Matrix ◽  
Excitation Energies ◽  
Functional Theory ◽  
Electron Transitions ◽  
Dependent Density

We investigated the electron configurations that are dominant in excited states of molecules in time-dependent density functional theory (TDDFT). By taking advantage of the discussion on off-diagonal elements in the TDDFT response matrix (Appel et al., Phys Rev Lett, 90, 043005, 2003), we can pick up electron transitions that contribute to an excitation of interest by making use of the diagonal elements of the TDDFT matrix. We can obtain approximate excitation energies by calculating a TDDFT submatrix, which is contracted for a list of collected transitions. This contracted TDDFT was applied to the calculation of excitation energies of the CO molecule adsorbing Pt 10 cluster and some prototype small molecules. Calculated results showed that a TDDFT excitation energy is dominated by a few electron configurations, unless severe degeneracy is involved.

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