Symmetry and spin density functional theory
β 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.
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