𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Symmetry and spin density functional theory

✍ Scribed by Brett I. Dunlap


Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
834 KB
Volume
125
Category
Article
ISSN
0301-0104

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


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