\textit{Ab initio} \textit{GW}-BSE theory of optical activity in $\hat{I}\pm$-quartz

Abstract

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 $\hat{I}\pm$-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.

5 pages, 2 figures

References in corpus (2)

• Optical Activity of Solids from First Principles
• Exciton enhanced nonlinear optical responses in monolayer h-BN and MoS2: Insight from first-principles exciton-state coupling formalism and calculations