A varintionrd method for cnlculnting an approximate excited-state wavefunction which has maximum overlnp with the corresponding exact wavefunction. recently employed by Messmer. is rederived from n generalization of the classical procedure of Weinstein. The method requires knc.&dge of the appropriat
A variational method for excited states
β Scribed by K.L. Chan; S.K. Lee; K.L. Liu; K. Young; C.K. Au
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 468 KB
- Volume
- 162
- Category
- Article
- ISSN
- 0375-9601
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π SIMILAR VOLUMES
It is shown bow excited state energies can be given upper bounds through the use of HaWs fun~tiond. Applicatiow to atomic central field problems are worked OUL ' 1June 1971
keccived 2 November 3.974 The multiconfiguration method based on the generalized Brillouin theorem is well suited to optimize orbit& in variational wavcfunctions forlow-lyingcxsitcds~tcs ofa+vensyrnmetry.Such ~=vof~unctions~ccon~edtabeoahopo~to 2nd nonintemclie with the wavcfunchons for all lower.s
The optimized potential method is derived for ensembles of excited states. The ensemble HartreeαFock method is introduced and ensemble HartreeαFock equations are derived. By posing the ensemble HartreeαFock method as an ensemble density functional one, an ensemble exchange potential is derived. By a