Convergence rates of supercell calculations in the reduced Hartree-Fock model
Fuente:
arXiv
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| Autores principales: | , |
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| Formato: | Preprint |
| Publicado: |
2015
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| _version_ | 1866908136493809664 |
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| author | Gontier, David Lahbabi, Salma |
| author_facet | Gontier, David Lahbabi, Salma |
| contents | This article is concerned with the numerical simulations of perfect crystals. We study the rate of convergence of the reduced Hartree-Fock (rHF) model in a supercell towards the periodic rHF model in the whole space. We prove that, whenever the crystal is an insulator or a semi-conductor, the supercell energy per unit cell converges exponentially fast towards the periodic rHF energy per unit cell, with respect to the size of the supercell. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_1507_00316 |
| institution | arXiv |
| publishDate | 2015 |
| record_format | arxiv |
| spellingShingle | Convergence rates of supercell calculations in the reduced Hartree-Fock model Gontier, David Lahbabi, Salma Mathematical Physics Quantum Physics This article is concerned with the numerical simulations of perfect crystals. We study the rate of convergence of the reduced Hartree-Fock (rHF) model in a supercell towards the periodic rHF model in the whole space. We prove that, whenever the crystal is an insulator or a semi-conductor, the supercell energy per unit cell converges exponentially fast towards the periodic rHF energy per unit cell, with respect to the size of the supercell. |
| title | Convergence rates of supercell calculations in the reduced Hartree-Fock model |
| topic | Mathematical Physics Quantum Physics |
| url | https://arxiv.org/abs/1507.00316 |