https://github.com/gkclab/libdmet_preview

A library of density matrix embedding theory (DMET).
https://github.com/gkclab/libdmet_preview

ab-initio condensed-matter-physics density-matrix-embedding-theory quantum-chemistry

Last synced: about 1 year ago
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A library of density matrix embedding theory (DMET).

• Host: GitHub
• URL: https://github.com/gkclab/libdmet_preview
• Owner: gkclab
• License: gpl-3.0
• Created: 2021-08-29T23:49:56.000Z (almost 5 years ago)
• Default Branch: main
• Last Pushed: 2024-12-13T00:30:22.000Z (over 1 year ago)
• Last Synced: 2024-12-13T01:24:13.376Z (over 1 year ago)
• Topics: ab-initio, condensed-matter-physics, density-matrix-embedding-theory, quantum-chemistry
• Language: Python
• Homepage:
• Size: 2.14 MB
• Stars: 32
• Watchers: 3
• Forks: 18
• Open Issues: 3
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

Awesome Lists containing this project

README

          
libDMET

===============================================

![Build Status](https://github.com/zhcui/libdmet_solid/workflows/CI/badge.svg)

[![License: GPL v3](https://img.shields.io/badge/License-GPLv3-blue.svg)](https://www.gnu.org/licenses/gpl-3.0)

A library of density matrix embedding theory (DMET) for lattice models and realistic solids.

Installation

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

* Prerequisites (will be automatically installed if not yet present.)

    - [PySCF](https://github.com/pyscf/pyscf) 2.0 or higher.

    - [numpy](https://numpy.org/doc/stable/index.html)

    - [scipy](https://scipy.org/)

    - [h5py](https://www.h5py.org/)

* Just call

```

pip install git+https://github.com/gkclab/libdmet_preview.git@main

```

* or clone the repository and execute in its main directory

```

pip install .

```

* Extensions

    - [Wannier90](https://github.com/wannier-developers/wannier90): optional, for wannier functions as local orbitals.

	- [Block2](https://github.com/block-hczhai/block2-preview.git): optional, for DMRG solver.

	- [Stackblock](https://github.com/sanshar/StackBlock): optional, for DMRG solver.

	- [Arrow](https://github.com/QMC-Cornell/shci/tree/master): optional, for SHCI solver.

Reference

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

The following papers should be cited in publications utilizing the libDMET program package:

Zhi-Hao Cui, Tianyu Zhu, Garnet Kin-Lic Chan, Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems:

Density Matrix Embedding Theory, [J. Chem. Theory Comput. 2020, 16, 1, 119-129.](https://pubs.acs.org/doi/10.1021/acs.jctc.9b00933)

Tianyu Zhu, Zhi-Hao Cui, Garnet Kin-Lic Chan, Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems:

Dynamical Mean-Field Theory, [J. Chem. Theory Comput. 2020, 16, 1, 141-153.](https://pubs.acs.org/doi/abs/10.1021/acs.jctc.9b00934)

If you use the quantum chemistry formulation for superconductivity, please cite:

Zhi-Hao Cui, Junjie Yang, Johannes Tölle, Hong-Zhou Ye, Huanchen Zhai, Raehyun Kim, Xing Zhang, Lin Lin, Timothy C. Berkelbach, Garnet Kin-Lic Chan, Ab initio quantum many-body description of superconducting trends in the cuprates, [arXiv preprint arXiv:2306.16561](https://arxiv.org/abs/2306.16561)

Bug reports and feature requests

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

Please submit tickets on the issues page.