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The Variational DKH Scheme for Perturbing Potentials

As before, we stick to the one-electron case and leave the generalization to N electrons to the reader. The proper choice of the DKH expansion parameter, V or V(A), for the DKH transformation is a decisive question in the sequential unitary transformation scheme as it produces a series expansion of the block-diagonal operator with each term to be classified according to a well-defined order in the expansion parameter. In the case of a one-step decoupling scheme (for instance, in a purely numerical fashion as suggested by Barysz and Sadlej for the Hamiltonian see section 11.6) all derivations of this section are also valid. [Pg.583]

If the property is incorporated variationally into the four-component Dirac picture (as in section 15.1), the A-dependent energy is the reference value which has to be reproduced by the DKH calculation. In order to evaluate this energy within a two-component framework, the perturbed Hamiltonian [Pg.583]

This one-electron energy e, (A) may be generalized to the many-electron case to yield E (A). According to the basic philosophy of the generalized DKH theory [611], the global unitary transformation U A) is constructed step by step as the product [Pg.583]


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