Sen, K. D. ; De Proft, Frank ; Geerlings, Paul (2002) Applications of electrostatic interpretation of components of effective Kohn-Sham potential in atoms Journal of Chemical Physics, 117 (19). pp. 4684-4693. ISSN 0021-9606
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Official URL: http://link.aip.org/link/jcpsa6/v117/i10/p4684/s1
Related URL: http://dx.doi.org/10.1063/1.1497679
Abstract
The fundamental significance of the components of the electronic Kohn-Sham potential evaluated at the nucleus is highlighted via the numerical studies on atoms He-Lu which suggest their formally similar power-law relationship in expressing the associated components of total electronic energy. Similar studies on the isoelectronic series of closed shell atoms lead to the linear correlations. The proposed static exchange-correlation charge density concept [S. Liu, P. A. Ayers, and R. G. Parr, J. Chem. Phys. 111, 6197 (1999)] is used to interpret these relationships. The maxima in the static integrated radial exchange-correlation charge density function, Qxc(r), in atoms are shown to reflect the shell boundaries. The quantum Monte Carlo density derived exchange-correlation potentials for Be and Ne are used to obtain Qxc(r) that can be used as standards to directly assess the quality of approximate exchange-correlation potentials. For the negative ions, Qxc(r) displays a characterstic outer minimum as a consequence of the Sen-Politzer theorem [K. D. Sen and P. Politzer, J. Chem. Phys. 90, 4370 (1989)]. This minimum is found to be related with the stability of negative ions.
Item Type: | Article |
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Source: | Copyright of this article belongs to American Institute of Physics. |
Keywords: | Density Functional Theory; Monte Carlo Methods |
ID Code: | 44941 |
Deposited On: | 24 Jun 2011 13:48 |
Last Modified: | 24 Jun 2011 13:48 |
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