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Local-density-functional approximation for exchange-correlation potential

Application of the self-consistent and statistical exchange-correlation parameters to the calculation of the electron binding energies

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Abstract

Local exchange-correlation potential has been derived starting from the free electron gas model.Ab initio way of calculating the parameterα of the Xα method is presented. Self-consistent and statistical exchange-correlation parameters have been determined. The self-consistent parametersα have been used to calculate the electron binding energies of Neon, Argon and Krypton. We suggest using statistical exchange-correlation parameter in molecular calculations. The statistical exchange-correlation parameter has been applied to study the electron binding energies of the molecules H2O and HF. It is shown that the electron binding energies calculated with the self-consistent and the statistical parametersα show agreement with the experimental values.

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Dedicated to Professor J. Koutecký on the occasion of his 65th birthday

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Gáspár, R., Nagy, Á. Local-density-functional approximation for exchange-correlation potential. Theoret. Chim. Acta 72, 393–401 (1987). https://doi.org/10.1007/BF01192231

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  • DOI: https://doi.org/10.1007/BF01192231

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