Plane wave methods for quantum eigenvalue problems of incommensurate systems

DOI10.1016/J.JCP.2019.02.003MaRDI QIDQ2214640zbMATH OpenOpenAlexWikidataFDO

Authors Yuzhi Zhou, Huajie Chen, Aihui Zhou

Publication date 10 December 2020

Published in Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1811.04444

zbMATH Keywords

density functional theoryincommensurate systemplane wavequantum eigenvalue problem

Mathematics Subject Classification ID

Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25) Applications to the sciences (65Z05) Quantum mechanics on special spaces: manifolds, fractals, graphs, lattices (81Q35)

Abstract: We propose a novel numerical algorithm for computing the electronic structure related eigenvalue problem of incommensurate systems. Unlike the conventional practice that approximates the system by a large commensurate supercell, our algorithm directly discretizes the eigenvalue problem under the framework of a plane wave method. The emerging ergodicity and the interpretation from higher dimensions give rise to many unique features compared to what we have been familiar with in the periodic system. The numerical results of 1D and 2D quantum eigenvalue problems are presented to show the reliability and efficiency of our scheme. Furthermore, the extension of our algorithm to full Kohn-Sham density functional theory calculations are discussed.

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Cites work

• Electronic density of states for incommensurate layers
• Electronic Structure
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• scientific article; zbMATH DE number 1494265 (Why is no real title available?)
• Incommensurate Heterostructures in Momentum Space
• Numerical methods for quasicrystals
• Statistical Properties of Deterministic Systems
• Structure of a quantized vortex in boson systems

Cited in

(13)

• Electronic structure calculations for plane-wave codes without diagonalization
• Layer-splitting methods for time-dependent Schrödinger equations of incommensurate systems
• Electronic density of states for incommensurate layers
• An adaptive planewave method for electronic structure calculations
• Numerical Methods and Analysis of Computing Quasiperiodic Systems
• Modeling of electronic dynamics in twisted bilayer graphene
• Localization in the incommensurate systems: a plane wave study via effective potentials
• MCMS-RBM: multicomponent multistate reduced basis method toward rapid generation of phase diagrams for the Lifshitz-Petrich model
• Reduced projection method for photonic moiré lattices
• Learning the local density of states of a bilayer moiré material
• Mathematical methods in quantum chemistry. Abstracts from the workshop held March 9--14, 2025
• Convergence of the planewave approximations for quantum incommensurate systems
• Irrational-window-filter projection method and application to quasiperiodic Schrödinger eigenproblems

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