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| Main Authors: | , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2506.08286 |
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Table of Contents:
- 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.