https://github.com/dean0x7d/pybinding
Scientific Python package for tight-binding calculations in solid state physics
https://github.com/dean0x7d/pybinding
band-structure condensed-matter quantum-mechanics scientific-computing solid-state-physics tight-binding
Last synced: 7 months ago
JSON representation
Scientific Python package for tight-binding calculations in solid state physics
- Host: GitHub
- URL: https://github.com/dean0x7d/pybinding
- Owner: dean0x7d
- License: bsd-2-clause
- Created: 2015-02-21T11:38:54.000Z (over 10 years ago)
- Default Branch: master
- Last Pushed: 2023-10-15T19:47:37.000Z (about 2 years ago)
- Last Synced: 2025-03-29T12:05:14.907Z (7 months ago)
- Topics: band-structure, condensed-matter, quantum-mechanics, scientific-computing, solid-state-physics, tight-binding
- Language: C++
- Homepage: https://pybinding.site
- Size: 1.89 MB
- Stars: 192
- Watchers: 13
- Forks: 70
- Open Issues: 12
-
Metadata Files:
- Readme: readme.md
- Changelog: changelog.md
- License: license.md
Awesome Lists containing this project
README
[](https://zenodo.org/badge/latestdoi/20541/dean0x7d/pybinding)
[](license.md)
[](https://gitter.im/dean0x7d/pybinding)
[](http://docs.pybinding.site/)
[](https://travis-ci.org/dean0x7d/pybinding)
[](https://ci.appveyor.com/project/dean0x7d/pybinding)
Pybinding is a Python package for numerical tight-binding calculations in solid state physics.
The main features include:
* **Declarative model construction** - The user just needs to describe *what* the model should be,
but not *how* to build it. Pybinding will take care of the numerical details of building the
Hamiltonian matrix so users can concentrate on the physics, i.e. the quantum properties of the
model.
* **Fast compute** - Pybinding's implementation of the kernel polynomial method allows for very
fast calculation of various physical properties of tight-binding systems. Exact diagonalization
is also available through the use of scipy's eigenvalue solvers. The framework is very flexible
and allows the addition of user-defined computation routines.
* **Result analysis and visualization** - The package contains utility functions for post-processing
the raw result data. The included plotting functions are tailored for tight-binding problems to
help visualize the model structure and to make sense of the results.
The code interface is written in Python with the aim to be as user-friendly and flexible as
possible. Under the hood, C++11 is used to accelerate demanding tasks to deliver high performance
with low memory usage.
See the [documentation] for more details.
## Install
Pybinding can be installed on Windows, Linux or Mac, with the following prerequisites:
* [Python] 3.6 or newer (Python 2.x is not supported)
* The [SciPy] stack of scientific packages, with required versions:
* numpy >= v1.12
* scipy >= v0.19
* matplotlib >= v2.0
* If you're using Linux, you'll also need GCC >= v5.0 (or clang >= v3.5) and CMake >= v3.1.
Detailed [install instructions] are part of the documentation, but if you already have all the
prerequisites, it's just a simple case of using `pip`, Python's usual package manager:
pip install pybinding
## Features
The goal of the project is to develop a tight-binding code framework which is fast, flexible and
easy to use. This is just a quick overview of some of the features. See the [documentation] for
more details and a guide to get started.
* Construction of arbitrary tight-binding lattices and geometries: 1 to 3 dimensions
(including multilayer 2D systems), periodic or finite size (with fine control of edges)
* Easy polygon shape definition for 2D systems and freeform shapes for n-dimensional systems
* Geometric deformations and defects: defined via displacement and state functions
* Fields and arbitrary effects: defined via hopping and onsite energy functions
* Kernel polynomial method: a fast way to compute Green's function, spectral densities of
arbitrary operators, electrical conductivity, or various other user-defined KPM methods
* Exact diagonalization: standard dense and sparse eigenvalues solvers (always available)
and the [FEAST] solver (only available when compiled with Intel's MKL)
* Transport: scattering systems with semi-infinite leads can be constructed in pybinding and then
solved using the [Kwant compatibility] layer
* Model and result objects have builtin plotting functions for easy visualization
## Benchmarks
One of the main features of pybinding is an easy-to-use and fast model builder. This can be a
demanding task for large or complicated systems. Great care was taken to make this process fast.
The following figures compare the performance of pybinding with the [Kwant] package. They present
the time and memory required to build a Hamiltonian matrix which describes a tight-binding system.
Pybinding features good performance and a low memory footprint by using contiguous data structures
and vectorized operations.
See the [benchmarks] section of the documentation for details on the testbed hardware and software,
as well as the source code which can be used to reproduce the results.
## Citing
Pybinding is free to use under the simple conditions of the [BSD open source license](license.md).
If you wish to use results produced with this package in a scientific publication, please just
mention the package name in the text and cite the Zenodo DOI of this project:
[](https://zenodo.org/badge/latestdoi/20541/dean0x7d/pybinding)
You'll find a *"Cite as"* section in the bottom right of the Zenodo page. You can select a citation
style from the dropdown menu or export the data in BibTeX and similar formats.
## Questions?
If you have any questions, feel free to join the [chat room on Gitter].
You can also open an issue at the [tracker].
[documentation]: http://docs.pybinding.site/
[install instructions]: http://docs.pybinding.site/page/install/index.html
[Python]: https://www.python.org/
[SciPy]: http://www.scipy.org/
[FEAST]: http://www.ecs.umass.edu/~polizzi/feast/index.htm
[Kwant compatibility]: http://docs.pybinding.site/page/advanced/kwant.html
[Kwant]: http://kwant-project.org/
[benchmarks]: http://docs.pybinding.site/page/benchmarks/index.html
[chat room on Gitter]: https://gitter.im/dean0x7d/pybinding
[tracker]: https://github.com/dean0x7d/pybinding/issues