contimod-graphene 0.2.0

Standalone multilayer graphene Hamiltonians and single-particle utilities.

contimod_graphene

contimod_graphene is a standalone Python package for multilayer graphene tight-binding Hamiltonians, parameter sets, basis metadata, and related single-particle utilities.

This is a public preview release series. The package is still pre-1.0, so APIs, parameter conventions, and preset details may still change between minor releases; pin an exact version if you need stable downstream behavior.

Current scope includes:

• Bernal (ABA) stacking
• Rhombohedral (ABC) stacking
• Immutable, JSON-backed parameter sets
• Standalone model objects with thin wrappers over the kernel layer
• Basis and symmetry helpers
• JAX-friendly batched Hamiltonian evaluation

It includes both zero-field Hamiltonians and Landau-level (LL) Hamiltonians.

The maintained starting points are:

• the top-level public API shown below
• docs/usage.md
• examples/standalone_gallery.py
• examples/standalone_quickstart.py

For examples/tests on this machine, prefer JAX_PLATFORMS=cpu; the Apple Metal backend still hits known JAX failures in this repo.

Quick Start

For an ABC-trilayer Hamiltonian, its low-energy 2-band reduction, and a bilayer LL matrix:

import numpy as np
import contimod_graphene as cg

params = cg.GrapheneTBParameters.preset("tlg").replace(U=20.0, Delta=0.0)
abc = cg.RhombohedralMultilayer(n_layers=3, params=params)
ab = cg.BernalMultilayer(n_layers=2)

print(abc.hamiltonian(0.1, 0.0).shape)
print(np.round(np.linalg.eigvalsh(np.asarray(abc.two_band_hamiltonian(0.02, 0.0))), 3))
print(ab.landau_level_hamiltonian(10.0, n_cut=6, valley="K").shape)

(6, 6)
[-10.178  11.608]
(22, 22)

If you want the maintained script rather than a pasted snippet:

JAX_PLATFORMS=cpu python examples/standalone_quickstart.py

The built-in ABC/TLG preset carries U=30.0 meV and Delta=-1.15 meV. The quickstart pins Delta=0.0 so the example isolates the outer-layer bias U.

The main public entry points are:

• GrapheneTBParameters
• load_parameter_set(name_or_path)
• list_parameter_sets()
• BernalMultilayer
• RhombohedralMultilayer

Physicist-friendly aliases are also available:

• ABAMultilayer
• ABCMultilayer

For a slightly longer walkthrough with equations, conventions, and more outputs, see docs/usage.md. For maintained example material, start with examples/standalone_quickstart.py, docs/examples.md, and examples/README.md.

Physics At A Glance

The package exposes three common surfaces:

$$ H(\mathbf{k}) \psi_{n\mathbf{k}} = E_n(\mathbf{k}) \psi_{n\mathbf{k}} $$

$$ H^{ABC_N}_{2\mathrm{band}} \propto \begin{pmatrix} 0 & (\pi^\dagger)^N \ \pi^N & 0 \end{pmatrix}, \qquad E \propto k^N $$

$$ \dim H_{\mathrm{LL}} = n_{\mathrm{layers}} \left(2 n_{\mathrm{cut}} - 1\right) $$

Useful parameter conventions:

• Bernal Delta is the package A/B sublattice mass term, while Bernal delta is the dimer/non-dimer onsite offset.
• Rhombohedral Delta matches the usual trilayer Δ2 meaning for n_layers=3; for thicker stacks it is reused as a package-specific inversion-even layer-curvature parameter.
• LL builders return dense matrices, so the size formula above matters quickly when you increase n_cut.

Low-Level Modules

The low-level kernel modules remain available for advanced use, JAX-focused workflows, and direct access to the functional core:

• contimod_graphene.bernal
• contimod_graphene.rhombohedral
• contimod_graphene.params
• contimod_graphene.basis
• contimod_graphene.symmetry
• contimod_graphene.landau
• contimod_graphene.utils

Installation

Install from PyPI:

pip install contimod-graphene

Quick smoke check:

python -c "import contimod_graphene as cg; print(cg.list_parameter_sets())"

The distribution name on PyPI uses a hyphen, but the Python import remains contimod_graphene.

If you want the unreleased main branch instead of the latest published version:

pip install git+https://github.com/skilledwolf/contimod_graphene.git

For local development, clone the repo and run pip install -e ".[dev]". If you prefer hatch, use hatch env create and hatch shell.

Author

Tobias Wolf ([e-mail]) is the author and maintainer of this package. Please give appropriate credit if you use this work.