Welcome to H-wave documentations!

What is H-wave?

H-wave is a program to perform unrestricted Hartree-Fock (UHF) approximation and random phase approximation (RPA) for itinerant electron systems. It is based on mean field approximation, and it enables calculations of complicated Hamiltonian and large lattices at low compuational cost.

License

The distribution of the program package and the source codes for H-wave follow GNU General Public License version 3 (GPL v3) or later.

We hope that you would cite the following paper on H-wave or refer to the DOI when you publish your research using H-wave:

H-wave – A Python package for the Hartree-Fock approximation and the random phase approximation, Tatsumi Aoyama, Kazuyoshi Yoshimi, Kota Ido, Yuichi Motoyama, Taiki Kawamura, Takahiro Misawa, Takeo Kato, and Akito Kobayashi, Computer Physics Communications, 298, 109087 (2024)

DOI:10.1016/j.cpc.2024.109087.

Contributors

This software was developed by the following contributors.

• ver.1.0.0 (released on 2023/04/25)

  • Developers

    • Kazuyoshi Yoshimi (The Institute for Solid State Physics, The University of Tokyo)

    • Tatsumi Aoyama (The Institute for Solid State Physics, The University of Tokyo)

    • Yuichi Motoyama (The Institute for Solid State Physics, The University of Tokyo)

    • Takahiro Misawa (The Institute for Solid State Physics, The University of Tokyo)

    • Kota Ido (The Institute for Solid State Physics, The University of Tokyo)

    • Akito Kobayashi (Department of Physics, Nagoya University)

    • Taiki Kawamura (Department of Physics, Nagoya University)

  • Project coordinator

    • Takeo Kato (The Institute for Solid State Physics, The University of Tokyo)

Copyright

© 2022- The University of Tokyo. All rights reserved.

This software was developed with the support of “Project for advancement of software usability in materials science” of The Institute for Solid State Physics, The University of Tokyo.

Operating environment

H-wave was tested on the following platforms

• macOS + python3 (brew)

• Ubuntu Linux + python3 (miniconda)

Contents

• 1. Basic usage
• 2. Coordinate-space UHF (UHFr)
  • 2.1. Tutorial
    • 2.1.1. Create a parameter file
    • 2.1.2. Create definition files for Hamiltonian
    • 2.1.3. Specify output components
    • 2.1.4. Run
  • 2.2. File specifications
    • 2.2.1. Parameter file
    • 2.2.2. Input files for UHFr
    • 2.2.3. Output files for UHFr
• 3. Wave-number space UHF (UHFk)
  • 3.1. Tutorial
    • 3.1.1. Create a parameter file
    • 3.1.2. Create interaction definition files
    • 3.1.3. Run
    • 3.1.4. Calculate density of state (hwave_dos)
  • 3.2. File specifications
    • 3.2.1. Parameter files
    • 3.2.2. Input files for UHFk
    • 3.2.3. Output files of UHFk
• 4. Random Phase Approximation (RPA)
  • 4.1. Tutorial
    • 4.1.1. Create a parameter file
    • 4.1.2. Create interaction definition files
    • 4.1.3. Run
  • 4.2. File specifications
    • 4.2.1. Parameter files
    • 4.2.2. Input files for RPA
    • 4.2.3. Output files of RPA
• 5. Algorithms
  • 5.1. Unrestricted Hartree-Fock method
    • 5.1.1. Overview
    • 5.1.2. Extension to wave-number space
  • 5.2. Random Phase Approximation
• 6. Acknowledgments
• 7. Appendix
  • 7.1. Generation of interaction files using StdFace library
    • 7.1.1. Compile StdFace library
    • 7.1.2. Run StdFace library
  • 7.2. List of error messages