Density functional theory for a single excited state is presented using Kato's theorem and the concept of adiabatic connection. The degenerate case is also detailed. The optimized potential method is generalized. The generalized Krieger, Li, and Ε½ . Iafrate KLI approximation is derived.
Density functional theory of homogeneous states
β Scribed by Gerald L. Jones; Soon-Chul Kim
- Publisher
- Springer
- Year
- 1989
- Tongue
- English
- Weight
- 488 KB
- Volume
- 56
- Category
- Article
- ISSN
- 0022-4715
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
A spin-annihilation technique for a single determinant formed from Kohn-Sham orbitals is described for the calculation of excited state singlet energies. This procedure accurately calculates the 1 IB u ~ 1 lAg vertical transition for s-trans-l,3butadiene using the Becke-Lee-Yang Parr (BLYP) function
For Hamiltonians which are invariant under a group of transformations, one can restrict the search for the energy eigenstates in spaces whose functions transform according to the irreducible representations of the group. However, the construction of a Slater determinant to represent the equivalent n
It is shown that the claims that density functional theory DFT can handle orbitally degenerate states are ungrounded. The constraint search formulation of DFT allows one to determine a set of densities and eigenvalues for the degenerate term that, however, are neither observables, nor can they be us