scholarly journals Reformulating time-dependent density functional theory with non-orthogonal localized molecular orbitals

2010 ◽  
Vol 12 (2) ◽  
pp. 416-421 ◽  
Author(s):  
Ganglong Cui ◽  
Weihai Fang ◽  
Weitao Yang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Molecular Orbitals ◽  
Time Dependent ◽  
Functional Theory ◽  
Localized Molecular Orbitals ◽  
Dependent Density

Electronic structure and spectroscopy of homoleptic compounds of dimolybdenum using TDDFT

2016 ◽  
Vol 94 (1) ◽  
pp. 20-27
Author(s):  
Pere Vilarrubias
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Molecular Orbitals ◽  
Time Dependent ◽  
Electronic Transitions ◽  
Functional Theory ◽  
Dependent Density ◽  
Good Agreement

Ten compounds of dimolybdenum are studied using density functional theory and time-dependent density functional theory. The energy of the strongest symmetry-allowed bands is calculated. The results are then compared with experimental data, when available. The PW91 functional gives results for geometry and for the energy of the δ→δ* band that show good agreement with experimental data. However, the B3LYP functional gives more realistic values for the whole spectrum when the results are compared with experimental data. Finally, the different values of energy of these bands are explained analyzing the molecular orbitals involved in these transitions. Some ligands can act as an unsaturated system in conjugation with the delta bond, modifying the energies of the electronic transitions.

Benchmark of Simplified Time-Dependent Density Functional Theory for UV-Vis Spectral Properties of Porphyrinoids

2019 ◽  
Author(s):  
Kamal Batra ◽  
Stefan Zahn ◽  
Thomas Heine
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Absolute Error ◽  
Time Dependent ◽  
Basis Set ◽  
Basis Sets ◽  
Functional Theory ◽  
Framework Materials ◽  
Dependent Density

<p>We thoroughly benchmark time-dependent density- functional theory for the predictive calculation of UV/Vis spectra of porphyrin derivatives. With the aim to provide an approach that is computationally feasible for large-scale applications such as biological systems or molecular framework materials, albeit performing with high accuracy for the Q-bands, we compare the results given by various computational protocols, including basis sets, density-functionals (including gradient corrected local functionals, hybrids, double hybrids and range-separated functionals), and various variants of time-dependent density-functional theory, including the simplified Tamm-Dancoff approximation. An excellent choice for these calculations is the range-separated functional CAM-B3LYP in combination with the simplified Tamm-Dancoff approximation and a basis set of double-ζ quality def2-SVP (mean absolute error [MAE] of ~0.05 eV). This is not surpassed by more expensive approaches, not even by double hybrid functionals, and solely systematic excitation energy scaling slightly improves the results (MAE ~0.04 eV). </p>

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

ODE integration schemes for plane-wave real-time time-dependent density functional theory

2019 ◽  
Vol 150 (1) ◽  
pp. 014101 ◽  
Author(s):  
Daniel A. Rehn ◽  
Yuan Shen ◽  
Marika E. Buchholz ◽  
Madan Dubey ◽  
Raju Namburu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Plane Wave ◽  
Real Time ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Integration Schemes ◽  
Dependent Density

scholarly journals Ground- and excited-state characteristics in photovoltaic polymer N2200

RSC Advances ◽  
2021 ◽  
Author(s):  
Guanzhao Wen ◽  
Xianshao Zou ◽  
Rong Hu ◽  
Jun Peng ◽  
Zhifeng Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Steady State ◽  
Excited States ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Time Resolved ◽  
Dependent Density

Ground- and excited-states properties of N2200 have been studied by steady-state and time-resolved spectroscopies as well as time-dependent density functional theory calculations.

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