DMFTwDFT
DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages
Install / Use
/learn @DMFTwDFT-project/DMFTwDFTREADME
DMFTwDFT
DMFTwDFT is an open-source, user-friendly framework to calculate electronic, vibrational and elastic properties in strongly correlated materials (SCM) using beyond-DFT methods such as DFT+U, DFT+Hybrids and DFT+DMFT (Dynamical Mean Field Theory) with a variety of different DFT codes. Currently supports VASP, Siesta and Quantum Espresso.
Features <br />
Workflow <br />
Installation and usage
Please refer to the documentation.
https://dmftwdft-project.github.io/DMFTwDFT/
Quick Install:
Copy Makefile.in from the config directory for the desired compiler to the DMFTwDFT root directory and do:
python setup.py {gfortran, intel}
Note:
For gnu compilers, it is assumed that liblapack.a, libblas.a and gsl libraries are installed in the /usr/local/lib/ directory. If not, modify LALIB and GSLLIB in Makefile.in to point to the correct location. Additionally, set compiler flags in FFLAGSEXTRA.
Developers
Hyowon Park <br /> Aldo Romero <br /> Uthpala Herath <br /> Vijay Singh <br /> Benny Wah <br /> Xingyu Liao <br />
Contributors
Kristjan Haule <br /> Chris Marianetti <br />
How to cite
If you have used DMFTwDFT in your work, please cite:
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",
}
Thank you.
Mailing list
Please post your questions on our forum.
https://groups.google.com/d/forum/dmftwdft
Support packages
We acknowledge the use of the following packages:
- PyProcar<br />
Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz, and Aldo H. Romero. "PyProcar: A Python library for electronic structure pre/post-processing". Computer Physics Communications 251 (2020): 107080.
[1] Kristjan Haule, Phys. Rev. B 75, 155113 (2007).
Free energy implementation : [2] Kristjan Haule, Turan Birol, Phys. Rev. Lett. 115, 256402 (2015).
- Wannier90<br> Wannier90 as a community code: new features and applications, G. Pizzi et al., J. Phys. Cond. Matt. 32, 165902 (2020)
Note:
Users can download these external programs, as explained in the README file of each supported package folder (see folder DMFTwDFT-master/support-packages). For installation, we suggest users refer to this link: https://dmftwdft-project.github.io/DMFTwDFT/installation.html for more details. OR Users can run the python script "setup.py" which will automatically download and install the internal as well as external programs.
PyProcar is used as a support package to find the wannier window of the correlated orbitals. It's not necessary to be installed for DMFTwDFT. PyChemia is required for the Python 3 version of the code which is still under development. For the Python 2 version this is not required.
Changes
v1.2 Jan 13th, 2020 - Fixed bug with exponentially large numbers in UNI_mat.dat for SCF calculations. <br /> v1.1 May 11th, 2020 - Added support for Quantum Espresso through Aiida. <br /> v1.0 April 23, 2020 - Cleaned repository. Defaulted to Python 2.x version. <br /> v0.3 November 25, 2019 - Added DMFT.py and postDMFT.py scripts <br /> v0.2 July 10, 2019 - DMFTwDFT library version <br /> v0.1 July 31, 2018 - Initial release (Command line version)
