dorsal/arxiv
View SchemaAn exact determination of the electron exchange-correlation energies of Be, B, and C
| Authors | Jacobus A. de Wet |
|---|---|
| Categories | |
| ArXiv ID | physics/9902016 |
| URL | https://arxiv.org/abs/physics/9902016 |
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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"abstract": "We show in this note how many electron irreducible representations of the\nLorentz group L can be expressed in terms of the sums of Slater determinants\nand principal minors. In this way the full configuration wave function of\nquantum chemistry is derived without any appeal to the Schrodinger equation and\nBorn-Oppenheimer approximation. In particular the number n of\nexchange-correlations between the orbiting electrons and those in the nucleus\nmay be calculated and therefore the ground state electronic\nexchange-correlation energy E readily obtained by dividing the atomic energies\nby n. Comparison with measured atomic energies yields values of E very close to\n-1 hartrees for the 3 neutral atoms Be, B, and C. This tallies within a few\npercent with the best available E estimates. Although calculations were\nperformed for only 3 atoms the method is perfectly general, however because E\nis estimated for metals only, gases are not considered in this paper. The\nintimate relationship with density function theory is discussed in the\nconclusion.",
"arxiv_id": "physics/9902016",
"authors": [
"Jacobus A. de Wet"
],
"categories": [
"physics.gen-ph"
],
"title": "An exact determination of the electron exchange-correlation energies of Be, B, and C",
"url": "https://arxiv.org/abs/physics/9902016"
},
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