MoireKP: An Automated Workflow for Symmetry-Constrained Moiré Continuum Models
Abstract
First-principles Hamiltonians contain the electronic information needed to study moiré materials, but their size makes subsequent calculations costly. We present MoireKP, an automated workflow for constructing compact continuum models from localized-orbital ab initio Hamiltonians. The workflow constructs a valley-resolved truncated atomic-plane-wave (TAPW) Hamiltonian, selects a low-energy basis, and projects the crystal-symmetry operations into this basis. These representations determine the symmetry-allowed Hamiltonian terms, whose coefficients are obtained by projecting the low-energy effective Hamiltonian onto the corresponding operator basis. The model dimension, localized reference states, and harmonic cutoff can be selected automatically or specified by the user. This Hamiltonian-based construction retains wave-function information within the selected low-energy subspace. We apply the workflow to AA-stacked twisted bilayer MoTe2, AB-stacked twisted bilayer ZrS2, and A--AB twisted trilayer MoTe2, covering K, M, and Γ valleys. All models reproduce TAPW band energies within 3.0 meV in the target windows along high-symmetry k paths.
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BibTeX
@misc{zhang2026moirekp,
title = {{MoireKP: An Automated Workflow for Symmetry-Constrained Moiré Continuum Models}},
author = {Yan Zhang and Hanqi Pi and Wangqian Miao and Zhong Fang and Hongming Weng and Xi Dai and B. Andrei Bernevig and Quansheng Wu},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.37760},
eprint = {2610.37760},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.37760},
}
RIS
TY - UNPB
TI - MoireKP: An Automated Workflow for Symmetry-Constrained Moiré Continuum Models
AU - Yan Zhang
AU - Hanqi Pi
AU - Wangqian Miao
AU - Zhong Fang
AU - Hongming Weng
AU - Xi Dai
AU - B. Andrei Bernevig
AU - Quansheng Wu
PY - 2026
DA - 2026/10/27
PB - arXiv
DO - 10.48550/arxiv.2610.37760
UR - https://arxiv.org/abs/2610.37760
AB - First-principles Hamiltonians contain the electronic information needed to study moiré materials, but their size makes subsequent calculations costly. We present MoireKP, an automated workflow for constructing compact continuum models from localized-orbital ab initio Hamiltonians. The workflow constructs a valley-resolved truncated atomic-plane-wave (TAPW) Hamiltonian, selects a low-energy basis, and projects the crystal-symmetry operations into this basis. These representations determine the symmetry-allowed Hamiltonian terms, whose coefficients are obtained by projecting the low-energy effective Hamiltonian onto the corresponding operator basis. The model dimension, localized reference states, and harmonic cutoff can be selected automatically or specified by the user. This Hamiltonian-based construction retains wave-function information within the selected low-energy subspace. We apply the workflow to AA-stacked twisted bilayer MoTe_2, AB-stacked twisted bilayer ZrS_2, and A--AB twisted trilayer MoTe_2, covering K, M, and Γ valleys. All models reproduce TAPW band energies within 3.0 meV in the target windows along high-symmetry k paths.
ER -