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. Clone the repository and enter it.

git clone https://github.com/dmftwdft/DMFTwDFT3.git
cd DMFTwDFT3

Or, if you have SSH keys configured with GitHub, git clone git@github.com:dmftwdft/DMFTwDFT3.git.

2. 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

3. 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.

4. Run the setup script,

python setup.py

5. Build Wannier90 and your DFT code(s) separately, then place their executables in the bin directory unless they are already globally accessible in your $PATH.

setup.py builds only the DMFTwDFT components and completes successfully without these, but they are required to run a calculation. DMFTwDFT expects wannier90.x and w90chk2chk.x, along with vasp_std, siesta, or pw.x and pw2wannier90.x depending on the DFT code. See the installation documentation for details.

Usage

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

DMFT.py dmft --dft <dft_code> --structure-name <name_of_structure> -v

E.g., for SrVO$_3$ with Siesta,

DMFT.py dmft --dft siesta --structure-name SrVO3 -v

Afterwards, for post-processing run,

postDMFT.py ac --average 4
postDMFT.py dos
postDMFT.py bands --plot-plain

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

Developers

• Hyowon Park (University of Illinois at Chicago)
• Aldo Romero (West Virginia University)
• Uthpala Herath (Duke University, West Virginia University)
• Vijay Singh (GITAM School of Science, University of Illinois at Chicago)
• Benny Wah (University of Illinois at Chicago)
• Xingyu Liao (University of Illinois at Chicago)

Contributors

• Kristjan Haule (Rutgers University)
• Chris Marianetti (Columbia University)
• Javier Junquera (Universidad de Cantabria)

How to cite

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

V. Singh, U. Herath, B. Wah, X. Liao, A. H. Romero, and H. Park,
"DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various density functional theory packages,"
Computer Physics Communications 261, 107778 (2021).
https://doi.org/10.1016/j.cpc.2020.107778

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.