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- W2156350478 abstract "Wolf et al. have recently investigated a generalized Douglas–Kroll transformation. From a general class of unitary transformations that can be used in the Douglas–Kroll transformation, they pick one which is supposed to give, at a given order, an optimal transformed Dirac Hamiltonian. Results were presented through the fifth order. However, no data were given to demonstrate to which extent the so-called “optimal” Douglas–Kroll transformation is superior to other choices. In this work, the Douglas–Kroll transformation is extended to the sixth order for the first time, using computer algebra algorithms to obtain the working equations. It is shown how, at a given order, different variants of the Douglas–Kroll Hamiltonians are related. Various choices of the generalized transformation are examined numerically for the ground states of the one-electron atomic ions with nuclear charges Z=20, 40, 60, 80, 100, and 120. It is shown that compared to the improvement obtained by including the next order, the differences between various choices for the generalized Douglas–Kroll transformation are almost negligible. Results closest to the Dirac eigenvalues are not obtained with the optimal Douglas–Kroll transformation given by Wolf et al., but with the parametrization originally suggested by Douglas and Kroll." @default.
- W2156350478 created "2016-06-24" @default.
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- W2156350478 date "2004-04-05" @default.
- W2156350478 modified "2023-10-03" @default.
- W2156350478 title "Relation between different variants of the generalized Douglas–Kroll transformation through sixth order" @default.
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- W2156350478 doi "https://doi.org/10.1063/1.1687676" @default.
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