A Regularization Based Computational Method for Quantum Incommensurate Problems

Abstract: Quantum incommensurate systems have attracted widespread interest due to their unique physical properties. Related studies have made notable progress in recent years. To gain deeper insight, it is both significant and challenging to study a broader range of physical observables for these systems, which requires a comprehensive understanding of their spectral properties and wavefunction behavior. Based on the regularized model recently proposed, this work introduces a regularization framework, rendering physical observables for incommensurate systems mathematically well-defined and computationally accessible with theoretical guarantees. Based on this framework, taking the density of states and the electron density as representative examples, we establish their mathematical characterization, derive their planewave approximations, and provide a rigorous convergence analysis. Numerical experiments validate the effectiveness of our method, demonstrating its practical applicability for generic 1D and 2D incommensurate systems.