Fully ab-initio all-electron calculation of dark matter-electron scattering in crystals with evaluation of systematic uncertainties

Abstract

We calculate target-material responses for dark matter-electron scattering at the ab initio all-electron level using atom-centered Gaussian basis sets. The all-electron effects enhance the material response at high momentum transfers from dark matter to electrons, q≳O(10αme), compared to calculations using conventional plane wave methods, including those used in qedark; this enhances the expected event rates at energy transfers E≳10 eV, especially when scattering through heavy mediators. We carefully test a range of systematic uncertainties in the theory calculation, including those arising from the choice of basis set, exchange-correlation functional, number of unit cells in the Bloch sum, k-mesh, and neglect of scatters with very high momentum transfers. We provide state-of-the-art crystal form factors, focusing on silicon and germanium. Our code and results are made publicly available as a new tool, called quantum chemistry dark ("qcdark").