An exact determination of the electron exchange-correlation energies of Be, B, and C

Jacobus A. de Wet

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arXiv · physics/9902016

An exact determination of the electron exchange-correlation energies of Be, B, and C

Jacobus A. de Wet

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Abstract

We show in this note how many electron irreducible representations of the Lorentz group L can be expressed in terms of the sums of Slater determinants and principal minors. In this way the full configuration wave function of quantum chemistry is derived without any appeal to the Schrodinger equation and Born-Oppenheimer approximation. In particular the number n of exchange-correlations between the orbiting electrons and those in the nucleus may be calculated and therefore the ground state electronic exchange-correlation energy E readily obtained by dividing the atomic energies by n. Comparison with measured atomic energies yields values of E very close to -1 hartrees for the 3 neutral atoms Be, B, and C. This tallies within a few percent with the best available E estimates. Although calculations were performed for only 3 atoms the method is perfectly general, however because E is estimated for metals only, gases are not considered in this paper. The intimate relationship with density function theory is discussed in the conclusion.

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Jacobus A. de Wet. 1999-02-08. An exact determination of the electron exchange-correlation energies of Be, B, and C. https://arxiv.org/abs/physics/9902016

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