https://github.com/BoothGroup/Vayesta

A Python package for wave function-based quantum embedding
https://github.com/BoothGroup/Vayesta

Last synced: 3 months ago
JSON representation

A Python package for wave function-based quantum embedding

• Host: GitHub
• URL: https://github.com/BoothGroup/Vayesta
• Owner: BoothGroup
• License: apache-2.0
• Created: 2021-06-08T17:15:02.000Z (over 3 years ago)
• Default Branch: master
• Last Pushed: 2024-07-31T19:27:53.000Z (4 months ago)
• Last Synced: 2024-08-01T18:52:10.791Z (3 months ago)
• Language: Python
• Homepage:
• Size: 21.6 MB
• Stars: 31
• Watchers: 7
• Forks: 7
• Open Issues: 20
• Metadata Files:
  • Readme: README.md
  • Changelog: CHANGELOG
  • License: LICENSE

Awesome Lists containing this project

README

        
Vayesta

=======

Vayesta is a Python package for performing correlated wave function-based quantum embedding in

*ab initio* molecules and solids, as well as lattice models.

* [Documentation](https://boothgroup.github.io/Vayesta/intro.html)

* [Quickstart](https://boothgroup.github.io/Vayesta/quickstart/index.html)

* [Changelog](../master/CHANGELOG)

Installation

------------

To install, clone the repository

```

git clone https://github.com/BoothGroup/Vayesta.git

```

Install the package using `pip` from the top-level directory, which requires CMake

```

python -m pip install . --user

```

To perform DMET calculations, leverage MPI parallelism, and to use [`ebcc`](https://github.com/BoothGroup/ebcc) solvers, optional dependencies must be installed. See the documentation for details.

Quickstart

----------

Examples of how to use Vayesta can be found in the `vayesta/examples` directory

and a quickstart guide can be found in the [documentation](https://boothgroup.github.io/Vayesta/quickstart/index.html).

Authors

-------

M. Nusspickel, O. J. Backhouse, B. Ibrahim, A. Santana-Bonilla, C. J. C. Scott, G. H. Booth

Citing Vayesta

--------------

The following papers should be cited in publications which make use of Vayesta:

[Max Nusspickel, Basil Ibrahim and George H. Booth, arXiv:2210.14561 (2023)](https://arxiv.org/abs/2210.14561).

[Max Nusspickel and George H. Booth, Phys. Rev. X 12, 011046 (2022)](https://journals.aps.org/prx/abstract/10.1103/PhysRevX.12.011046).

Publication which utilize Extended Density-matrix Embedding Theory (EDMET) should also cite:

[Charles J. C. Scott and George H. Booth, Phys. Rev. B 104, 245114 (2021)](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.104.245114).