A Hybrid Discontinuous Galerkin Method with Isogeometric-Planewaves Coupling for Periodic Full-Potential Electronic Structure Calculations

Abstract: Full-potential electronic structure calculations for periodic systems retain the Coulomb singularity at the nuclei, which induces cusp behavior of the orbitals near the nuclei while leaving the interstitial region smooth. This multiscale regularity motivates a hybrid discretization framework that combines localized real-space discretizations in atomic patches with plane waves in the interstitial region. In this work, we employ tensor-product B-splines in the atomic patches and couple the two approximation spaces through a symmetric interior penalty discontinuous Galerkin formulation, yielding the isogeometric-plane wave (IGA-PW) method. To efficiently evaluate the restricted plane wave integrals, we develop a combined fast Fourier transform and Chebyshev correction strategy. We also construct a trace-block DG preconditioner to alleviate the conditioning deterioration caused by the SIPG penalty terms and accelerate the iterative eigensolver. In addition, we establish {\it a priori} error estimates for the corresponding linear eigenvalue problem, showing algebraic convergence near the nuclei and superalgebraic convergence in the interstitial region. Numerical experiments demonstrate the accuracy and efficiency of the proposed method.