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Orthogonality constrained general variational calculation of excited state wavefunctions and energies: A new strategy

โœ Scribed by Priyatosh Dutta; S P Bhattacharyya


Book ID
112909030
Publisher
Springer-Verlag
Year
1990
Tongue
English
Weight
506 KB
Volume
34
Category
Article
ISSN
0304-4289

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Orthogonality-constrained variational ca
โœ Priyatosh Dutta; S.P. Bhattacharyya ๐Ÿ“‚ Article ๐Ÿ“… 1989 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 448 KB

A viable strategy is developed for the general variational calculation of excited state wavefunctions which are constrained to remain orthogonal to all the lower lying states of the same symmetry. A key element of the strategy is to employ the penalisedfunctional procedure for enforcing the relevant