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| Main Authors: | , |
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| Format: | Preprint |
| Published: |
2026
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2604.05450 |
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| _version_ | 1866909037322305536 |
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| author | Wang, Xiaoming Yan, Yanfa |
| author_facet | Wang, Xiaoming Yan, Yanfa |
| contents | We present an ab initio many-body theory of optical activity in solids within the GW-BSE framework. Dielectric spatial dispersion is formulated in two complementary forms: exciton envelope modulation and sum-over-exciton-states expansion. Our application to $α$-quartz reveals that the envelope-modulated formulation captures the low-frequency region, whereas the sum-over-exciton-states formulation is essential to reproduce the correct full frequency dependence. Comparisons with the independent-particle approximation and simple local-field corrections further highlight the decisive role of excitonic many-body effects in shaping the spectral dispersion of optical activity in solids. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2604_05450 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | \textit{Ab initio} \textit{GW}-BSE theory of optical activity in $α$-quartz Wang, Xiaoming Yan, Yanfa Materials Science We present an ab initio many-body theory of optical activity in solids within the GW-BSE framework. Dielectric spatial dispersion is formulated in two complementary forms: exciton envelope modulation and sum-over-exciton-states expansion. Our application to $α$-quartz reveals that the envelope-modulated formulation captures the low-frequency region, whereas the sum-over-exciton-states formulation is essential to reproduce the correct full frequency dependence. Comparisons with the independent-particle approximation and simple local-field corrections further highlight the decisive role of excitonic many-body effects in shaping the spectral dispersion of optical activity in solids. |
| title | \textit{Ab initio} \textit{GW}-BSE theory of optical activity in $α$-quartz |
| topic | Materials Science |
| url | https://arxiv.org/abs/2604.05450 |