Obtaining Hartree–Fock and density functional theory doubly excited states with Car–Parrinello density matrix search

2009 ◽  
Vol 131 (20) ◽  
pp. 204101 ◽  
Author(s):  
Wenkel Liang ◽  
Christine M. Isborn ◽  
Xiaosong Li
Keyword(s):  
Density Functional Theory ◽  
Density Matrix ◽  
Excited States ◽  
Density Functional ◽  
Functional Theory ◽  
Doubly Excited States ◽  
Hartree Fock ◽  
Doubly Excited

scholarly journals Multiresolution quantum chemistry in multiwavelet bases: excited states from time-dependent Hartree–Fock and density functional theory via linear response

2015 ◽  
Vol 17 (47) ◽  
pp. 31405-31416 ◽  
Author(s):  
Takeshi Yanai ◽  
George I. Fann ◽  
Gregory Beylkin ◽  
Robert J. Harrison
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemistry ◽  
Numerical Method ◽  
Excited States ◽  
Multiresolution Analysis ◽  
Linear Response ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Hartree Fock

A fully numerical method for the time-dependent Hartree–Fock and density functional theory (TD-HF/DFT) with the Tamm–Dancoff (TD) approximation is presented in a multiresolution analysis (MRA) approach.

scholarly journals Density Functional Theory of Highly Excited States of Coulomb Systems

Computation ◽  
2021 ◽  
Vol 9 (6) ◽  
pp. 73
Author(s):  
Ágnes Nagy
Keyword(s):  
Density Functional Theory ◽  
Excited States ◽  
Density Functional ◽  
Coulomb Systems ◽  
Functional Theory ◽  
Hartree Fock ◽  
The Density Functional Theory

The density functional theory proposed earlier for excited states of Coulomb systems is discussed. The localized Hartree–Fock (LHF) and the Krieger, Li, and Iafrate (KLI) methods combined with correlation are generalized for excited states. Illustrative examples include some highly excited states of Li and Na atoms.

Sign in / Sign up

Export Citation Format

Share Document