𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Density functional theory generalized to degenerate excited states

✍ Scribed by Tiecheng Li


Book ID
112833418
Publisher
Springer-Verlag,Italian Physical Society
Year
1991
Weight
407 KB
Volume
106
Category
Article
ISSN
0369-3554

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Excited states in density functional the
✍ Á. Nagy πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 305 KB πŸ‘ 1 views

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.

Limitations of density functional theory
✍ Bersuker, Isaac B. πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 238 KB πŸ‘ 2 views

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

Density functional theory: excited state
✍ Christopher J. Cramer; Frederic J. Dulles; David J. Giesen; Jan AlmlΓΆf πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 408 KB

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

Density functional theory for excited st
✍ Andreas K. Theophilou πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 152 KB πŸ‘ 1 views

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