On the Solution of the Self-Interaction Problem in Kohn-Sham Density Functional TheoryReport as inadecuate



 On the Solution of the Self-Interaction Problem in Kohn-Sham Density Functional Theory


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We report on a methodology for the treatment of the Coulomb energy and potential in Kohn-Sham density functional theory that is free from self-interaction effects. Specifically, we determine the Coulomb potential given as the functional derivative of the Coulomb energy with respect to the density, where the Coulomb energy is calculated explicitly in terms of the pair density of the Kohn-Sham orbitals. An orthonormal and complete basis that is an explicit functional of the density is used to perform the functional differentiation. This leads to a new formalism that provides an analytic, closed-form determination of the exchange potential. This method is applied to one-dimensional model systems and to the atoms Helium through Krypton based on an exchange only implementation. We compare and contrast the results of the present method with those obtained in the Hartree-Fock formalism and within the optimized effective potential method.



Author: M. Däne; A. Gonis; D. M. Nicholson; G. M. Stocks

Source: https://archive.org/







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