Asymptotic Near Nucleus Structure of the Electron-Interaction Potential in Local Effective Potential Theories
ORAL
Abstract
In previous work, it has been shown that for spherically symmetric or sphericalized systems, the asymptotic near nucleus structure of the electron-interaction potential is $v_{ee}(r) = v_{ee}(0) + \beta r + \gamma r^{2}$. In this paper we prove via time-independent Quantal Density Functional Theory[1](Q-DFT): (i) correlations due to the Pauli exclusion principle and Coulomb repulsion do not contribute to the linear structure;(ii) these Pauli and Coulomb correlations contribute quadratically; (iii) the linear structure is \emph{solely} due to Correlation-Kinetic effects, the coefficient $\beta$ being determined analytically. By application of adiabatic coupling constant perturbation theory via QDFT we further prove: (iv) the Kohn-Sham (KS-DFT) `exchange' potential $v_{x}(r)$ approaches the nucleus linearly, this structure being due \emph{solely} to lowest- order Correlation-Kinetic effects: (v) the KS-DFT `correlation' potential $v_{c}(r)$ also approaches the nucleus linearly, being \emph{solely} due to higher-order Correlation-Kinetic contributions. The above conclusions are equally valid for system of arbitrary symmetry, provided spherical averages of the properties are employed. \\ 1 \emph{Quantal Density Functional Theory}, V. Sahni (Springer-Verlag 2004)
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Authors
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Viraht Sahni
The Graduate School, CUNY
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Zhixin Qian
Peking University