Relativistic time-dependent density functional theories

2018 ◽  
Vol 47 (12) ◽  
pp. 4481-4509 ◽  
Author(s):  
Wenjian Liu ◽  
Yunlong Xiao
Keyword(s):  
Excited States ◽  
Density Functional ◽  
Time Dependent ◽  
Heavy Elements ◽  
Molecular Systems ◽  
Relativistic Time ◽  
Td Dft ◽  
Dependent Density

The foundations, formalisms, technicalities, and practicalities of relativistic time-dependent density functional theories (R-TD-DFT) for spinor excited states of molecular systems containing heavy elements are critically reviewed.

Electronically excited states of cob(ii)alamin: insights from CASSCF/XMCQDPT2 and TD-DFT calculations

2016 ◽  
Vol 18 (6) ◽  
pp. 4513-4526 ◽  
Author(s):  
Brady D. Garabato ◽  
Neeraj Kumar ◽  
Piotr Lodowski ◽  
Maria Jaworska ◽  
Pawel M. Kozlowski
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Excited States ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Electronically Excited States ◽  
Td Dft ◽  
Electronically Excited ◽  
Dependent Density

The low-lying excited states of cob(ii)alamin were investigated using time-dependent density functional theory (TD-DFT), and multiconfigurational CASSCF/XMCQDPT2 methodology, to help understand their role in B12-mediated reactions.

scholarly journals Relativistic Time-Dependent Density Functional Theory and Excited States Calculations for the Zinc Dimer

2012 ◽  
Vol 2012 ◽  
pp. 1-16 ◽  
Author(s):  
Ossama Kullie
Keyword(s):  
Excited States ◽  
Density Functional ◽  
Comparable Result ◽  
Time Dependent ◽  
Functional Study ◽  
Functional Theory ◽  
Relativistic Time ◽  
Experimental Values ◽  
Comparison Of The Results ◽  
Dependent Density

I present a time-dependent density functional study of the 20 low-lying excited states as well the ground states of the zinc dimer Zn2, analyze its spectrum obtained from all electrons calculations performed using time-depended density functional with a relativistic 4-component and relativistic spin-free Hamiltonian as implemented in Dirac-Package, and show a comparison of the results obtained from different well-known and newly developed density functional approximations, a comparison with the literature and experimental values as far as available. The results are very encouraging, especially for the lowest excited states of this dimer. However, the results show that long-range corrected functionals such as CAMB3LYP gives the correct asymptotic behavior for the higher states, and for which the best result is obtained. A comparable result is obtained from PBE0 functional. Spin-free Hamiltonian is shown to be very efficient for relativistic systems such as Zn2.

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)...

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.

Excited states of analogue models of M-bacteriochlorophylls (M = Mg, Zn) in the photosynthetic reaction center: a time-dependent density functional theory study

2002 ◽  
Vol 06 (10) ◽  
pp. 617-625 ◽  
Author(s):  
Yoichi Yamaguchi
Keyword(s):  
Electron Transfer ◽  
Excited States ◽  
Density Functional ◽  
Photosynthetic Reaction Center ◽  
Excited Electron ◽  
Time Dependent ◽  
Analogue Model ◽  
Functional Theory ◽  
Special Pair ◽  
Dependent Density

Using time-dependent density functional theory (TDDFT), the excited states of the analogue model Mg -bacteriochlorophyll b - imidazole ( BChl -Im) dimer (P) for a special pair in the photosynthetic reaction center (RC) of Rhodopseudomonas (Rps.) viridis were examined. The calculated low-lying excited states and optimal geometries are in good agreement with experimental data. The order of the lowest unoccupied molecular orbital (LUMO) energies of P, the monomeric "accessory" BChl -Im (B), and bacteriopheophytin b ( H ) indicates the possibility of the light-induced electron transfer from P to H via B. The Im ligand of B destabilizes Goutermann's four-orbitals of BChl by 0.3-0.4 eV. With no energetic difference in the LUMOs between H and BChl , the Im ligands of P and B play an important role in providing a greater energetic gradient to the LUMOs along with the pathway for the excited-electron transfer in RC, resulting in the reduced reverse electron transfer from H to P (via B). Thus it is expected that the asymmetric Mg -Im interactions will directly affect the pathway of the excited-electron transfer. Using the deformed heterodimer (P') formed by the BChl halves with and without Im as the primary donor model, its cation radical P'+ was calculated as to whether the experimental asymmetric spin-density distribution can reproduce. The excited states of the analogue model Zn - BChl -Im dimer for a special pair in RC of the recently discovered Acidiphilium rubrum were also examined for a comparison with P.

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