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- W2014277988 abstract "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 penalised-functional procedure for enforcing the relevant orthogonality constraints and a gradient-based direct method to locate the constrained minima, bypassing the problem of Hessian singularity. The workability of the algorithm is tested on some model problems." @default.
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- W2014277988 date "1989-10-01" @default.
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- W2014277988 title "Orthogonality-constrained variational calculation of excited state wavefunctions and energies: a penalised-functional-based strategy" @default.
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- W2014277988 doi "https://doi.org/10.1016/0009-2614(89)85068-7" @default.
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