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

Core-Level Excitation Energies of Nucleic Acid Bases Expressed as Orbital Energies of the Kohn–Sham Density Functional Theory with Long-Range Corrected Functionals

2020 ◽  
Vol 124 (50) ◽  
pp. 10482-10494
Author(s):  
Kimihiko Hirao ◽  
Takahito Nakajima ◽  
Bun Chan ◽  
Jong-Won Song ◽  
Han-Seok Bae
Keyword(s):  
Density Functional Theory ◽  
Nucleic Acid ◽  
Long Range ◽  
Density Functional ◽  
Core Level ◽  
Nucleic Acid Bases ◽  
Excitation Energies ◽  
Functional Theory ◽  
Orbital Energies

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

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.

STRUCTURES, ABSORPTION SPECTRA, AND ELECTRONIC PROPERTIES OF POLYFLUORENE AND ITS DERIVATIVES: A THEORETICAL STUDY

2006 ◽  
Vol 05 (03) ◽  
pp. 595-608 ◽  
Author(s):  
KRIENGSAK SRIWICHITKAMOL ◽  
SONGWUT SURAMITR ◽  
POTJAMAN POOLMEE ◽  
SUPA HANNONGBUA
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Energy Gap ◽  
Level Energy ◽  
Excitation Energies ◽  
Lumo Energy ◽  
Functional Theory ◽  
Local Energy Minimum ◽  
Pi Systems ◽  
Homo Lumo

The structural and energetic properties of polyfluorene and its derivatives were investigated, using quantum chemical calculations. Conformational analysis of bifluorene was performed by using ab initio (HF/6-31G* and MP2/6-31G*) and density functional theory (B3LYP/6-31G*) calculations. The results showed that the local energy minimum of bifluorene lies between the coplanar and perpendicular conformation, and the B3LYP/6-31G* calculations led to the overestimation of the stability of the planar pi systems. The HOMO-LUMO energy differences of fluorene oligomers and its derivatives — 9,9-dihexylfluorene (DHPF), 9,9-dioctylfluorene (PFO), and bis(2-ethylhexyl)fluorene (BEHPF) — were calculated at the B3LYP/6-31G* level. Energy gaps and effective conjugation lengths of the corresponding polymers were obtained by extrapolating HOMO-LUMO energy differences and the lowest excitation energies to infinite chain length. The lowest excitation energies and the maximum absorption wavelength of polyfluorene were also performed, employing the time-dependent density functional theory (TDDFT) and ZINDO methods. The extrapolations, based on TDDFT and ZINDO calculations, agree well with experimental results. These theoretical methods can be useful for the design of new polymeric structures with a reducing energy gap.

A theoretical study on solvatofluorochromic asymmetric thiazolothiazole (TTz) dyes using dielectric-dependent density functional theory

2021 ◽  
Vol 23 (37) ◽  
pp. 21078-21086
Author(s):  
Tomomi Shimazaki ◽  
Masanori Tachikawa
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Dye Molecules ◽  
Excitation Energies ◽  
Functional Theory ◽  
Dependent Density

In this work, the excitation energies of asymmetric thiazolothizaole (TTz) dye molecules have been theoretically studied using dielectric-dependent density functional theory (DFT).

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