Microscopic screening theory for excitons in two-dimensional materials: A bridge between effective models and ab initio descriptions
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arXiv
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| Autori principali: | , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2026
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| author | Ninhos, P. Uría-Álvarez, A. J. Tserkezis, C. Mortensen, N. A. Palacios, J. J. |
| author_facet | Ninhos, P. Uría-Álvarez, A. J. Tserkezis, C. Mortensen, N. A. Palacios, J. J. |
| contents | We present a computational approach for exciton calculations in two-dimensional (2D) materials within the Bethe-Salpeter equation (BSE) framework, employing an atomistic description with point-like orbitals. Unlike widespread efficient calculations that rely on classical or effective interaction models, such as the Rytova-Keldysh model, our method incorporates quantum screened interactions. By explicitly computing the 2D dielectric function at the random-phase approximation level, we capture screening effects beyond such approximations with an accuracy akin to first-principles methods. Consequently, we can realistically estimate excitonic binding energies with a bearable computational cost. A detailed account of the various convergence parameters sheds light on a possible cause of the large dispersion of binding energies reported in the literature using first-principles GW/BSE implementations. This work thus provides an alternative pathway towards efficient and faithful dielectric screening and exciton computations in low-dimensional materials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2603_10966 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Microscopic screening theory for excitons in two-dimensional materials: A bridge between effective models and ab initio descriptions Ninhos, P. Uría-Álvarez, A. J. Tserkezis, C. Mortensen, N. A. Palacios, J. J. Mesoscale and Nanoscale Physics Materials Science We present a computational approach for exciton calculations in two-dimensional (2D) materials within the Bethe-Salpeter equation (BSE) framework, employing an atomistic description with point-like orbitals. Unlike widespread efficient calculations that rely on classical or effective interaction models, such as the Rytova-Keldysh model, our method incorporates quantum screened interactions. By explicitly computing the 2D dielectric function at the random-phase approximation level, we capture screening effects beyond such approximations with an accuracy akin to first-principles methods. Consequently, we can realistically estimate excitonic binding energies with a bearable computational cost. A detailed account of the various convergence parameters sheds light on a possible cause of the large dispersion of binding energies reported in the literature using first-principles GW/BSE implementations. This work thus provides an alternative pathway towards efficient and faithful dielectric screening and exciton computations in low-dimensional materials. |
| title | Microscopic screening theory for excitons in two-dimensional materials: A bridge between effective models and ab initio descriptions |
| topic | Mesoscale and Nanoscale Physics Materials Science |
| url | https://arxiv.org/abs/2603.10966 |