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Going beyond the frozen core approximation: Development of coordinate-dependent pseudopotentials and application to
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10.1063/1.4789425
/content/aip/journal/jcp/138/5/10.1063/1.4789425
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/5/10.1063/1.4789425

Figures

Image of FIG. 1.
FIG. 1.

Cross-sections of (a) , (b) , and (c) (right panel) taken through the bonding axis at an internuclear distance of 3.7 Å. The white dots show the location of the Na+ nuclei.

Image of FIG. 2.
FIG. 2.

Slices of the numerically calculated for (left panels) and fits of these slices (right panels) to Eq. (12) . Slices were taken through the bonding axis with internuclear spacings of (a) 2.5 Å, (b) 3.7 Å, and (c) 5.0 Å, and all axis labels are in atomic units. The white dots show the location of the Na+ nuclei.

Image of FIG. 3.
FIG. 3.

Bond length (R) coordinate dependence (points) of the fitting parameters (a) and (b) from Eq. (12) , which themselves are fit to (a) twelfth-order and (b) thirteenth-order polynomials, respectively (solid curves), plotted in atomic units.

Image of FIG. 4.
FIG. 4.

Gas-phase potential energy surfaces of the system calculated from MQC MD simulations with a frozen core pseudopotential (blue hexagons), our coordinate-dependent pseudopotential (orange squares) and from fixed-point RHF calculations of the LUMO of (green circles) and UHF calculations of the HOMO of (black stars) using GAUSSIAN 03.

Image of FIG. 5.
FIG. 5.

Charge densities for calculated from MQC simulations employing (a) a frozen core approximation pseudopotential, (b) our coordinate-dependent pseudopotential (CDP), and (c) one generated from an unrestricted Hartree-Fock calculation using GAUSSIAN 03. The electron density increases from the blue to the red contours, and the purple contour marks zero effective charge density. Calculations were performed at a bond distance of 3.50 Å and slices were taken through the bonding axis. The white dots show the location of the Na+ nuclei.

Tables

Generic image for table
Table I.

Fitting function ξfit and corresponding parameter functions x (where x represents the general functional form for each of the eight fitting parameters for ξfit) for the coordinate-dependent pseudopotential for the bonding electron of . R is the internuclear distance in atomic units.

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/content/aip/journal/jcp/138/5/10.1063/1.4789425
2013-02-04
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Going beyond the frozen core approximation: Development of coordinate-dependent pseudopotentials and application to Na 2+
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/5/10.1063/1.4789425
10.1063/1.4789425
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