A non-local exchange potential for electronic structure calculations

• URL: http://arxiv.org/abs/2506.08286v1
• Date: Mon, 09 Jun 2025 23:27:27 GMT
• Title: A non-local exchange potential for electronic structure calculations
• Authors: G. Schiwietz, P. L. Grande,
• Abstract summary: We describe a model for the exchange interaction of electrons, as it follows from the Pauli exclusion principle.<n>We calculate exchange-potential for atoms as well as simple molecules and solids.<n>Our results approach the Kohn-Sham results in the interstitial space of solids.
• Score: 0.0
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: In this work we describe a model for the exchange interaction of electrons, as it follows from the Pauli exclusion principle. Starting from Hartree-Fock theory and making use of the free electron-gas model we propose a simple scheme to calculate the exchange-potential for atoms as well as simple molecules and solids. This method assures the correct asymptotic long-range behavior of the potential, contrary to local-density approximations that rely on a strongly simplified generalization of the well-known Kohn-Sham or Slater exchange interaction. Furthermore, our results approach the Kohn-Sham results in the interstitial space of solids. As a benchmark test, total energies and eigenenergies for atoms from He to Xe computed within our model are compared to other calculations as well as to experimental data.

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