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Quasirelativistic theory. II. Theory at matrix level
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10.1063/1.2710258
/content/aip/journal/jcp/126/11/10.1063/1.2710258
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/11/10.1063/1.2710258

Figures

Image of FIG. 1.
FIG. 1.

The ground state energy of from the iteratively constructed quasirelativistic Hamiltonian and for different orders of the DKH Hamiltonian. DEQ: Four-component Dirac energy.

Tables

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Table I.

Number of iterations, for various schemes, necessary to converge the ten lowest electronic energies for atomic one-electron ions with charge to ten significant digits. The results with the Newton-Raphson update are in parentheses.

Generic image for table
Table II.

The electronic ground state of obtained with 50 Gaussian functions (Ref. 14, Ch. van Wuellen) DKH-type iteration scheme based on Eqs. (116) and (119), in comparison with various orders of the Douglas-Kroll-Hess (DKH) transformation. NRU: Newton-Raphson update.

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/content/aip/journal/jcp/126/11/10.1063/1.2710258
2007-03-19
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quasirelativistic theory. II. Theory at matrix level
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/11/10.1063/1.2710258
10.1063/1.2710258
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