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Exact nonadditive kinetic potentials for embedded density functional theory
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10.1063/1.3474575
/content/aip/journal/jcp/133/8/10.1063/1.3474575
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/8/10.1063/1.3474575

Figures

Image of FIG. 1.
FIG. 1.

The difference between the noninteracting kinetic energy from KS-DFT and from the ZMP method, plotted as a function of . The extrapolation is performed using , , and using of 10 (red), 20 (green), and 40 (blue). See text for details. Energies are reported in atomic units.

Image of FIG. 2.
FIG. 2.

The electron density for (A) the ion, (B) the Li atom, (C) the ion, and (D) the Be atom. Calculations performed using e-DFT with the nonadditive kinetic energy calculated using our exact protocol (red), the TF functional (blue), and the TFvW functional (green). The black curve, which is nearly indistinguishable from the exact protocol, presents the results from the full KS-DFT calculation. All quantities are reported in atomic units.

Image of FIG. 3.
FIG. 3.

The KSCED effective potential, , for (a) the ion, (b) the Li atom, (c) the ion, and (d) the Be atom and the NAKP, , for (e) the ion, (f) the Li atom, (g) the ion, and (h) the Be atom using the e-DFT protocol presented here. All quantities are reported in atomic units.

Image of FIG. 4.
FIG. 4.

(a) The NAKP, (b) the KSCED effective potential, and (c) the electron density for the Li atom, obtained using exact embedding (black) and using the modified NAKP in Eq. (24) (red). The arrow indicates the radial distance at which switching occurs. All quantities are reported in atomic units.

Tables

Generic image for table
Table I.

Total energy (TE) and ionization energy (IE) obtained using KS-DFT and e-DFT.

Generic image for table
Table II.

Total energy (TE) and ionization energy (IE) obtained using e-DFT with the NAKP switching function [Eq. (24)].

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/content/aip/journal/jcp/133/8/10.1063/1.3474575
2010-08-23
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Exact nonadditive kinetic potentials for embedded density functional theory
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/8/10.1063/1.3474575
10.1063/1.3474575
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