Charge-Transfer Excitation Energies Expressed as Orbital Energies of Kohn–Sham Density Functional Theory with Long-Range Corrected Functionals

2020 ◽  
Vol 124 (39) ◽  
pp. 8079-8087 ◽  
Author(s):  
Kimihiko Hirao ◽  
Bun Chan ◽  
Jong-Won Song ◽  
Han-Seok Bae
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Long Range ◽  
Density Functional ◽  
Excitation Energies ◽  
Functional Theory ◽  
Orbital Energies ◽  
Charge Transfer Excitation

Excitation energies expressed as orbital energies of Kohn–Sham density functional theory with long‐range corrected functionals

2020 ◽  
Vol 41 (14) ◽  
pp. 1368-1383 ◽  
Author(s):  
Kimihiko Hirao ◽  
Bun Chan ◽  
Jong‐Won Song ◽  
Kamala Bhattarai ◽  
Subrata Tewary
Keyword(s):  
Density Functional Theory ◽  
Long Range ◽  
Density Functional ◽  
Excitation Energies ◽  
Functional Theory ◽  
Orbital Energies

Charge-Transfer Properties of Dye-Sensitized Solar Cells via Long-Range-Corrected Density Functional Theory

2008 ◽  
Vol 1120 ◽  
Author(s):  
Bryan Matthew Wong
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Charge Transfer ◽  
Solar Cell ◽  
Long Range ◽  
Density Functional ◽  
Dipole Moments ◽  
Excitation Energies ◽  
Functional Theory ◽  
Excited State Dipole Moments

AbstractThe excited-state properties in a series of solar cell dyes are investigated with a long-range-corrected (LC) functional which provides a more accurate description of charge-transfer states. Using time-dependent density functional theory (TDDFT), the LC formalism correctly predicts a large increase in the excited-state electric dipole moment of the dyes with respect to that of the ground state, indicating a sizable charge separation associated with the S1 ← S0 excitation. The performance of the LC-TDDFT formalism, illustrated by computing excitation energies, oscillator strengths, and excited-state dipole moments, demonstrates that the LC technique provides a consistent picture of charge-transfer excitations as a function of molecular size. In contrast, the widely-used B3LYP functional severely overestimates excited-state dipole moments and underestimates the experimentally observed excitations, especially for larger dye molecules. The results of the present study emphasize the importance of long-range exchange corrections in TDDFT for investigating the charge-transfer dynamics in solar cell dyes.

An Additive Long-range Potential to Correct for the Charge-transfer Failure of Time-dependent Density Functional Theory

2010 ◽  
Vol 224 (3-4) ◽  
pp. 311-324 ◽  
Author(s):  
Andreas Dreuw ◽  
Jürgen Plötner ◽  
Michael Wormit ◽  
Martin Head-Gordon ◽  
Anthony Dean Dutoi
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Long Range ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Range Potential ◽  
Dependent Density
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