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Smooth relativistic Hartree–Fock pseudopotentials for H to Ba and Lu to Hg
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10.1063/1.1888569
/content/aip/journal/jcp/122/17/10.1063/1.1888569
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/17/10.1063/1.1888569

Figures

Image of FIG. 1.
FIG. 1.

Our parametrized pseudopotential for C. On the scale shown it is indistinguishable from both the original tabulated TM pseudopotential and its localized version. The inset shows the difference between the parametrized and original TM pseudopotentials.

Image of FIG. 2.
FIG. 2.

Comparison of the and channels of the parametrized C pseudopotentials generated within this paper (Our) and by Ovcharenko et al.—Ref. 16 (OAL). (The OAL pseudopotential does not have a channel for us to compare with.)

Image of FIG. 3.
FIG. 3.

Comparison of the pseudo-orbital from the neutral ground state of our parametrized C pseudopotential with those generated from the parametrized pseudopotentials of Ovcharenko et al.—Ref. 16 (OAL), Pacios and Christiansen (PC)—Refs. 12,13, and Igel-Mann et al.—Ref. 30.

Tables

Generic image for table
Table I.

Eigenvalues (a.u.) for the neutral ground states of selected atoms. Eigenvalues obtained from HF pseudopotential calculations with coupling are compared with AE DF eigenvalues. All eigenvalues shown are -weighted averages. Errors are due to: —transforming the Dirac equation to a Schrödinger equation in the valence region; —higher order effects due to excluding SO coupling; —localization; —parametrization; is the total error.

Generic image for table
Table II.

Eigenvalues (a.u.) for the neutral ground states of selected atoms. The eigenvalues obtained from AE DF calculations are compared with those from HF pseudopotential calculations with coupling using our soft parametrized pseudopotentials, and with those from the singular parametrized pseudopotentials of Pacios and Christiansen (PC)—Refs. 12 and 13. All eigenvalues shown are -weighted averages.

Generic image for table
Table III.

Excitation energies (a.u.) for selected atoms. Excitation energies obtained from AE HF calculations with relativistic corrections (RC), are compared with those from HF pseudopotential calculations with coupling. Results are shown for both our soft parametrized pseudopotentials, and for the singular parametrized pseudopotentials of Pacios and Christiansen (PC)—Refs. 12 and 13.

Generic image for table
Table IV.

Comparison of first ionization potentials obtained from AE calculations , from HF calculations using our soft parametrized pseudopotentials , and for the singular parametrized pseudopotentials of Pacios and Christiansen—Refs. 12 and 13 ( coupling is used throughout).

Generic image for table
Table V.

Spin–orbit splitting for selected atoms. Splitting obtained from all-electron DF calculations (with no relativistic correction) are compared with those resulting from -coupled HF calculations using parametrized AREP and SO pseudopotentials. Results are given for both our soft parametrized AREP and SO pseudopotentials, and those of Christiansen et al. (Refs. 12, 13, and 34) (PC).

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/content/aip/journal/jcp/122/17/10.1063/1.1888569
2005-05-05
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Smooth relativistic Hartree–Fock pseudopotentials for H to Ba and Lu to Hg
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/17/10.1063/1.1888569
10.1063/1.1888569
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