Abstract
The applicability of the Dirac–Coulomb model in computational analysis of the properties of many-electron systems has been, since many years, a subject of dispute and controversy. The most common and numerically safe approach, based on the restriction of the variational space to the many-electron spinors spanning a subspace of the positive-energy part of the complete Hilbert space has been challenged by alternative models in which carefully selected both positive and negative energy functions are taken into account. However, these constructions are not possible when one goes beyond the one-electron model, e.g. when geminal-containing trial functions are used. Then the problem becomes particularly difficult and subtle. In this report several aspects specific for the geminal-based variational approach to the Dirac–Coulomb eigenvalue problem are discussed.
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