Orthogonality-constrained variational calculation of excited state wavefunctions and energies. A new strategy based on the method of simulated annealing

Orthogonality-constrained variational ca

Orthogonality-constrained variational calculation of excited state wavefunctions and energies: a penalised-functional-based strategy

✍ Priyatosh Dutta; S.P. Bhattacharyya 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 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