Excited-state density functional calculations on the helium isoelectronic sequence

1994 ◽  
Vol 106 (6) ◽  
pp. 1321-1328
Author(s):  
Ranbir Singh ◽  
B. M. Deb
Keyword(s):  
Excited State ◽  
Density Functional Calculations ◽  
Density Functional ◽  
State Density ◽  
Isoelectronic Sequence

scholarly journals 8-(Pyridin-2-yl)quinolin-7-ol as a Platform for Conjugated Proton Cranes: A DFT Structural Design

Micromachines ◽  
2020 ◽  
Vol 11 (10) ◽  
pp. 901 ◽  
Author(s):  
Anton Georgiev ◽  
Liudmil Antonov
Keyword(s):  
Excited State ◽  
Structural Design ◽  
Density Functional ◽  
Intramolecular Proton Transfer ◽  
State Density ◽  
Strong Electron ◽  
Functional Theory ◽  
Substituted Pyridines ◽  
Donor Acceptor ◽  
Enol Tautomer

Theoretical design of conjugated proton cranes, based on 7-hydroxyquinoline as a tautomeric sub-unit, has been attempted by using ground and excited state density functional theory (DFT) calculations in various environments. The proton crane action request existence of a single enol tautomer in ground state, which under excitation goes to the excited keto tautomer through a series of consecutive excited-state intramolecular proton transfer (ESIPT) steps with the participation of the crane sub-unit. A series of substituted pyridines was used as crane sub-units and the corresponding donor-acceptor interactions were evaluated. The results suggest that the introduction of strong electron donor substituents in the pyridine ring creates optimal conditions for 8-(pyridin-2-yl)quinolin-7-ols to act as proton cranes.

scholarly journals Excited-state density functional theory

2012 ◽  
Vol 388 (1) ◽  
pp. 012011 ◽  
Author(s):  
Manoj K Harbola ◽  
M Hemanadhan ◽  
Md Shamim ◽  
P Samal
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Density Functional ◽  
State Density ◽  
Functional Theory

scholarly journals Coordinate Scaling in Time-Independent Excited-State Density Functional Theory for Coulomb Systems

Computation ◽  
2019 ◽  
Vol 7 (4) ◽  
pp. 59
Author(s):  
Ágnes Nagy
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Excited States ◽  
Density Functional ◽  
Coulomb Systems ◽  
State Theory ◽  
State Density ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Coordinate Scaling

A time-independent density functional theory for excited states of Coulomb systems has recently been proposed in a series of papers. It has been revealed that the Coulomb density determines not only its Hamiltonian, but the degree of excitation as well. A universal functional valid for any excited state has been constructed. The excited-state Kohn–Sham equations bear resemblance to those of the ground-state theory. In this paper, it is studied how the excited-state functionals behave under coordinate scaling. A few relations for the scaled exchange, correlation, exchange-correlation, and kinetic functionals are presented. These relations are expected to be advantageous for designing approximate functionals.

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