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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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| _version_ | 1866909645043400704 |
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| author | Schiwietz, G. Grande, P. L. |
| author_facet | Schiwietz, G. Grande, P. L. |
| 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2506_08286 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | A non-local exchange potential for electronic structure calculations Schiwietz, G. Grande, P. L. Materials Science Quantum Physics 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. |
| title | A non-local exchange potential for electronic structure calculations |
| topic | Materials Science Quantum Physics |
| url | https://arxiv.org/abs/2506.08286 |