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Simple model for the spherically- and system-averaged pair density: Results for two-electron atoms | | Paola Gori-Giorgi
; Andreas Savin
; | | Date: |
7 Nov 2004 | | Journal: | Phys. Rev. A 71, 032513 (2005) | | Subject: | Materials Science; Chemical Physics | cond-mat.mtrl-sci physics.chem-ph | | Abstract: | As shown by Overhauser and others, accurate pair densities for the uniform electron gas may be found by solving a two-electron scattering problem with an effective screened electron-electron repulsion. In this work we explore the extension of this approach to nonuniform systems, and we discuss its potential for density functional theory. For the spherically- and system-averaged pair density of two-electron atoms we obtain very accurate short-range properties, including, for nuclear charge $Zge 2$, ``on-top’’ values (zero electron-electron distance) essentially indistinguishable from those coming from precise variational wavefunctions. By means of a nonlinear adiabatic connection that separates long- and short-range effects, we also obtain Kohn-Sham correlation energies whose error is less than 4 mHartree, again for $Zge 2$, and short-range-only correlation energies whose accuracy is one order of magnitude better. | | Source: | arXiv, cond-mat/0411179 | | Services: | Forum | Review | PDF | Favorites | |
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