Chemical Reactivity and Excited-State Density Functional Theory

1999 ◽  
Vol 103 (9) ◽  
pp. 1274-1275 ◽  
Author(s):  
P. K. Chattaraj ◽  
A. Poddar
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Density Functional ◽  
Chemical Reactivity ◽  
State Density ◽  
Functional Theory

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.

Rydberg energies using excited state density functional theory

2008 ◽  
Vol 129 (12) ◽  
pp. 124112 ◽  
Author(s):  
Chiao-Lun Cheng ◽  
Qin Wu ◽  
Troy Van Voorhis
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Density Functional ◽  
State Density ◽  
Functional Theory
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