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Springer, Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 1-3(114), p. 124-128, 2005

DOI: 10.1007/s00214-005-0652-1

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Electrostatic exchange-correlation charge density in Be and Ne: quantal density functional theoretic analysis

Journal article published in 2005 by K. D., K. D. Sen, F. Javier Luque ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

Using classical electrostatics, the total effective integrated charge-density function is calculated for Be and Ne using the multiplicative potentials derived from (1) Hartree and (2) Hartree-Fock approximation to quantal density functional theory (3) exchange-only optimized effective potential and (4) Kohn-Sham exchange-correlation potential using the quantum Monte Carlo density. The evolution of effective integrated charge-density function for these atoms is examined as the electron correlation is built up stepwise from its absence to the stage of its near complete presence. These results provide a deeper understanding of the Kohn-Sham exchange-correlation potential in terms the correspondingly defined integrated charge-density functions based on the Poisson equation.