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Ab Initio Theory of Optical Activity in α-Quartz in the GW-Bethe-Salpeter-Equation Framework
1The University of Toledo, Department of Physics and Astronomy, Wright Center for Photovoltaics Innovation and Commercialization, Toledo, Ohio 43606, USA.
Abstract:
We present an ab initio many-body theory of optical activity in solids within the GW approximation plus Bethe-Salpeter equation 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.
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