On the Dirac equation in the algebraic approximation |
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Authors: | D Hegarty |
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Institution: | (1) Laboratory of Chemical Physics, University of Groningen, Nijenborg 16, 9747 AG Groningen, The Netherlands |
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Abstract: | It is shown that the restrictive conditions of Wood et al. 1] are not necessary to reach the conclusion that the Dirac hamiltonian, projected onto the space of the large component, exhibits variational properties. The eigenvalue spectrum of matrix approximations to the partitioned hamiltonian (obtained by matrix partitioning) converges to the exact spectrum in the limit of infinite order (assuming completeness) but not necessarily from above as for true matrix representations (obtained from operator partitioning). Optimization of non-linear parameters is shown not to cause variational instabilities.Control Data Corporation PACER fellow 1984–1986 |
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Keywords: | Variational stability Basis set optimization Bounds failures |
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