Excitation Energies of Zinc Porphyrin in Aqueous Solution Using Long-Range Corrected Time-Dependent Density Functional Theory

2009 ◽  
Vol 113 (21) ◽  
pp. 6041-6043 ◽  
Author(s):  
Niranjan Govind ◽  
Marat Valiev ◽  
Lasse Jensen ◽  
Karol Kowalski
Keyword(s):  
Aqueous Solution ◽  
Density Functional Theory ◽  
Long Range ◽  
Density Functional ◽  
Time Dependent ◽  
Excitation Energies ◽  
Functional Theory ◽  
Zinc Porphyrin ◽  
Dependent Density

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.

scholarly journals Long-range excitations in time-dependent density functional theory

2006 ◽  
Vol 125 (18) ◽  
pp. 184111 ◽  
Author(s):  
Neepa T. Maitra ◽  
David G. Tempel
Keyword(s):  
Density Functional Theory ◽  
Long Range ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

Non-empirical tuning of CAM-B3LYP functional in time-dependent density functional theory for excitation energies of diarylethene derivatives

2013 ◽  
Vol 585 ◽  
pp. 201-206 ◽  
Author(s):  
Katsuki Okuno ◽  
Yasuteru Shigeta ◽  
Ryohei Kishi ◽  
Masayoshi Nakano
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Time Dependent ◽  
Excitation Energies ◽  
Functional Theory ◽  
B3lyp Functional ◽  
Dependent Density

Calculation of excitation energies within time-dependent density functional theory using auxiliary basis set expansions

1997 ◽  
Vol 264 (6) ◽  
pp. 573-578 ◽  
Author(s):  
Rüdiger Bauernschmitt ◽  
Marco Häser ◽  
Oliver Treutler ◽  
Reinhart Ahlrichs
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Time Dependent ◽  
Basis Set ◽  
Excitation Energies ◽  
Functional Theory ◽  
Dependent Density
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