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• W3204114413 endingPage "108184" @default.
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• W3204114413 abstract "Introduction of a twist between layers of two-dimensional materials which leads to the formation of a moiré pattern is an emerging pathway to tune the electronic, vibrational and optical properties. The fascinating properties of these systems are often linked to large-scale structural reconstruction of the moiré pattern. Hence, an essential first step in the theoretical study of these systems is the construction and structural relaxation of the atoms in the moiré superlattice. We present the Twister package, a collection of tools that constructs commensurate superlattices for any combination of 2D materials and also helps perform structural relaxations of the moiré superlattice. Twister constructs commensurate moiré superlattices using the coincidence lattice method and provides an interface to perform structural relaxations using classical forcefields. Program Title: Twister CPC Library link to program files: https://doi.org/10.17632/frfrj8wpbk.1 Developer's repository link: https://github.com/qtm-iisc/Twister Licensing provisions: BSD 3-clause Programming language: Python External routines/libraries: numpy, scipy, mpi4py, matplotlib Nature of problem: Moiré patterns can be constructed from 2D materials by twisting the layers with respect to each other. Simulation of these patterns using forcefields or density functional theory requires the construction of periodically repeating moiré superlattices. Solution method: Moiré superlattices are constructed using the coincidence site lattice theory while also allowing the user to accommodate strains in the layer. Twister also helps perform structural relaxation of the moiré superlattice using forcefields by interfacing to the LAMMPS package." @default.
• W3204114413 created "2021-10-11" @default.
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• W3204114413 date "2022-02-01" @default.
• W3204114413 modified "2023-10-16" @default.
• W3204114413 title "Twister: Construction and structural relaxation of commensurate moiré superlattices" @default.
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• W3204114413 doi "https://doi.org/10.1016/j.cpc.2021.108184" @default.
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