UHF
Project description
H-wave
H-wave is a program for performing unrestricted Hartree-Fock (UHF) approximation for itinerant electron systems. The UHF method approximates two-body interaction terms into one-body ones by taking account of the fluctuations up to the first order. The wave functions and energies are determined self-consistently by an iterative method. H-wave treats two types of UHF approximation: one is real-space and the other is wavenumber-space UHF methods using translational symmetry. In the wavenumber space UHF method, the input file defining the one-body and two-body interactions is based on the Wannier90 format, and the program can be smoothly connected to the softwares for deriving effective models from first-principles calculations.
Methods
Hartree-Fock approximation
Target models
Hubbard model, multi-orbital Hubbard model
Available physical quantities
ground-state energy, free energy, etc.
Requirement
Python3 with numpy, scipy, and other library packages
Install
- From PyPI
python3 -m pip install hwave
- From source (if you modify the program)
python3 -m pip install DIRECTORY_OF_THE_REPOSITORY
License
The distribution of the program package and the source codes for H-wave follow GNU General Public License version 3 (GPL v3).
Copyright (c) <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.
Official page
Authors
Kazuyoshi Yoshimi, Yuichi Motoyama, Tatsumi Aoyama, Kota Ido, Takahiro Misawa, Taiki Kawamura Akito Kobayashi, Takeo Kato
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