Convergence of the Planewave Approximations for Quantum Incommensurate Systems
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Publication:6507787
arXiv2204.00994MaRDI QIDQ6507787FDOQ6507787
Authors: Ting Wang, Huajie Chen, Aihui Zhou, Yuzhi Zhou, Daniel Massatt 
Abstract: Incommensurate structures arise from stacking single layers of low-dimensional materials on top of one another with misalignment such as an in-plane twist in orientation. While these structures are of significant physical interest, they pose many theoretical challenges due to the loss of periodicity. In this paper, we characterize the density of states of Schr"{o}dinger operators in the weak sense 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.
Has companion code repository: https://github.com/wangting525/incommensurate_planewave
Computational methods for problems pertaining to quantum theory (81-08) Pseudodifferential operators (47G30) Applications to the sciences (65Z05)
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