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High accuracy ab initio studies of electron-densities for the ground state of Be-like atomic systems
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10.1063/1.4800766
/content/aip/journal/jcp/138/16/10.1063/1.4800766
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/16/10.1063/1.4800766

Figures

Image of FIG. 1.
FIG. 1.

Radial density distribution D ECG(r) and difference radial density (DRD) distributions, d ECG(r) and d B(r), for Be.

Image of FIG. 2.
FIG. 2.

Radial density distribution D ECG(r) and difference radial density (DRD) distributions, d ECG(r), for Li.

Image of FIG. 3.
FIG. 3.

Difference radial density (DRD) distribution d ECG(r), for C2+, Ne6+, and Ar14+. The arrows ↑ and ↓ indicate the local maximum and minimum of the total densities D ECG(r) (not in the plot), respectively.

Image of FIG. 4.
FIG. 4.

DRD distributions d A (r) for Li generated by several correlated orbital-based approaches and by the ECG method.

Image of FIG. 5.
FIG. 5.

DRD distributions d A (r) for Be generated by several correlated orbital-based approaches and by the ECG method.

Image of FIG. 6.
FIG. 6.

DRD distributions d A (r) for Ne6+ generated by several correlated orbital-based approaches and by the ECG method.

Image of FIG. 7.
FIG. 7.

Comparison of AHOM ratios, A M (r) (M = 100, 400, 1600, 4600), and A B (r) for the ground state of Be. The arrows indicate maxima of A M (r).

Tables

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Table I.

Comparison of the upper bounds E ub to the non-relativistic energies of the Be-like ions (all signs reversed).

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Table II.

Comparison of correlation energies calculated for M basis functions in this work with the estimated correlation energies, , reported by Chakravorty and Davidson 23 (in μhartrees).

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Table III.

Magnitudes of the radial density shifts caused by the electron correlation effects (in a.u.).

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Table IV.

Comparison of and with the results of Esquivel and Bunge, ρB(r). a

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Table V.

Percentage of the estimated correlation energies, , reported by Chakravorty and Davidson, 23 calculated for the wave functions employed in this studies.

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Table VI.

Total, E M , and correlation energies, E corr, for the variational wave functions Ψ M (in hartree) and percentage of the estimated correlation energies a for the Be atom.

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Table VII.

AHOM ratios A M (r), for densities generated for various ECG bases, calculated for . denotes the value of the first maximum of A M (r) situated at .

Generic image for table
Table VIII.

Calculated radial densities, D ECG(r), and DRD distributions , d ECG(r), for Be-like ions (in a.u.).

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/content/aip/journal/jcp/138/16/10.1063/1.4800766
2013-04-23
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: High accuracy ab initio studies of electron-densities for the ground state of Be-like atomic systems
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/16/10.1063/1.4800766
10.1063/1.4800766
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