fzks55 / dmftwdft

DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages

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

Workflow

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
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:

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",
}

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
  

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.

• PyChemia

• Continuous time Quantum Monte Carlo (ctqmc)
  

[1] Kristjan Haule, Phys. Rev. B 75, 155113 (2007).

Free energy implementation : [2] Kristjan Haule, Turan Birol, Phys. Rev. Lett. 115, 256402 (2015).

• Wannier90
  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.
v1.1 May 11th, 2020 - Added support for Quantum Espresso through Aiida.
v1.0 April 23, 2020 - Cleaned repository. Defaulted to Python 2.x version.
v0.3 November 25, 2019 - Added DMFT.py and postDMFT.py scripts
v0.2 July 10, 2019 - DMFTwDFT library version
v0.1 July 31, 2018 - Initial release (Command line version)