Theory and calculation of excited-state wave functions and properties
β Scribed by Donald R. Beck; Cleanthes A. Nicolaides
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 973 KB
- Volume
- 10
- Category
- Article
- ISSN
- 0020-7608
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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
The exchange-correlation potential associated with excited-state density functional theory is studied numerically using accurate electron densities for ground and excited states of He, Be, Ne, Mg, and Ar. The long-range and short-range behaviors of this potential are discussed. First-excitation ener