DMFTwDFT3

DMFTwDFT is an open-source, user-friendly framework to calculate properties of strongly correlated materials (SCM) using DMFT (Dynamical Mean Field Theory) with a variety of different DFT codes. Currently supports VASP, Siesta, and Quantum Espresso.

Read the documentation to learn more: https://dmftwdft.github.io/DMFTwDFT3

Note

DMFTwDFT3 brings major updates to its Python-2 predecessor, DMFTwDFT, with a focus on supporting modern compute architectures including a Python-3 ecosystem, Intel oneAPI LLVM compilers, and MacOS compatibility. Hereafter, DMFTwDFT3 will be referred to as DMFTwDFT for brevity.

Features

Workflow

Quick Install

1. Create a Python environment using a recommended environment.yml file.

• Linux: mamba env create -f environment.yml
• macOS: mamba env create -f environment.macos.yml

2. Copy a build template to the repository root as Makefile.in and edit values as needed for your system.

• config/Makefile.in.gnu: GNU compilers on Linux-style systems.
• config/Makefile.in.intel: Intel oneAPI compilers.
• config/Makefile.in.mac: macOS Apple Silicon/Homebrew OpenMPI build using Homebrew compilers/MPI/OpenBLAS and conda-provided Python/GSL where configured.

3. Run the setup script,

python setup.py

Usage

Copy the DFT inputs (see examples) along with an input.toml file to a working directory and run,

DMFT.py -dft <dft_code> -structurename <name_of_structure> -dmft

E.g., for SrVO3 with Siesta,

DMFT.py -dft siesta -structurename SrVO3 -dmft

Afterwards, for post-processing run,

postDMFT.py ac -siglistindx 4
postDMFT.py dos
postDMFT.py bands -plotplain

Refer to the documentation to learn more about using DMFTwDFT and its features.

Developers

Hyowon Park
Aldo Romero
Uthpala Herath
Vijay Singh
Benny Wah
Xingyu Liao

Contributors

Kristjan Haule
Chris Marianetti

How to cite

If you have used DMFTwDFT in your work, please cite:

DMFTwDFT: An Open-Source Code Combining Dynamical Mean Field Theory with Various Density Functional Theory Packages. Singh, V., Herath, U., Wah, B., Liao, X., Romero, A. H., and Park, H. Computer Physics Communications, 261: 107778. April 2021.

BibTex:

@article{SINGH2021107778,
title = "DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various density functional theory packages",
journal = "Computer Physics Communications",
volume = "261",
pages = "107778",
year = "2021",
issn = "0010-4655",
doi = "https://doi.org/10.1016/j.cpc.2020.107778",
url = "http://www.sciencedirect.com/science/article/pii/S001046552030388X",
author = "Vijay Singh and Uthpala Herath and Benny Wah and Xingyu Liao and Aldo H. Romero and Hyowon Park",
keywords = "DFT, DMFT, Strongly correlated materials, Python, Condensed matter physics, Many-body physics",
}

Mailing list

Please post your questions on our forum: https://groups.google.com/d/forum/dmftwdft

Acknowledgements

We acknowledge the use of the following packages,

Continuous time Quantum Monte Carlo (ctqmc) through the eDMFT library.

[1] Kristjan Haule, Phys. Rev. B 75, 155113 (2007).
[2] Kristjan Haule, Turan Birol, Phys. Rev. Lett. 115, 256402 (2015).

Wannier90

[1] Wannier90 as a community code: new features and applications, G. Pizzi et al., J. Phys. Cond. Matt. 32, 165902 (2020)

Changelog

See CHANGELOG.md.