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| Main Author: | |
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| Format: | Preprint |
| Published: |
2023
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2303.14149 |
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Table of Contents:
- We derive a two-term asymptotic expansion for the exchange energy of the free electron gas on strictly tessellating polytopes and fundamental domains of lattices in the thermodynamic limit. This expansion comprises a bulk (volume-dependent) term, the celebrated Dirac exchange, and a novel surface correction stemming from a boundary layer and finite-size effects. Furthermore, we derive analogous two-term asymptotic expansions for semi-local density functionals. By matching the coefficients of these asymptotic expansions, we obtain an integral constraint for semi-local approximations of the exchange energy used in density functional theory.