Convergence of the Planewave Approximations for Quantum Incommensurate Systems
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Incommensurate structures come from stacking the single layers of low-dimensional materials on top of one another with misalignment such as a twist in orientation. While these structures are of significant physical interest, they pose many theoretical challenges due to the loss of periodicity. This paper studies the spectrum distribution of incommensurate Schrödinger operators. We characterize the density of states for the incommensurate system and develop novel numerical methods to approximate them. In particular, we (i) justify the thermodynamic limit of the density of states in the real space formulation; and (ii) propose efficient numerical schemes to evaluate the density of states based on planewave approximations and reciprocal space sampling. We present both rigorous analysis and numerical simulations to support the reliability and efficiency of our numerical algorithms.
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