𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Formulation ofN- and υ-representable density functional theory. III: Excited states

✍ Scribed by Eugene S. Kryachko; Eduardo V. Ludeña; Toshikatsu Koga

Book ID
105101762
Publisher
Springer
Year
1992
Tongue
English
Weight
890 KB
Volume
11
Category
Article
ISSN
0259-9791

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Excited states in density functional the
Excited states in density functional theory
✍ Á. Nagy 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 305 KB 👁 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 Ž . Iafrate KLI approximation is derived.

Density functional theory: excited state
Density functional theory: excited states and spin annihilation
✍ Christopher J. Cramer; Frederic J. Dulles; David J. Giesen; Jan Almlöf 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 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
Density functional theory for excited states and special symmetries
✍ Andreas K. Theophilou 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 152 KB 👁 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