Welcome to ModelHamiltonian documentation!#
ModelHamiltonian is a free, open-source, and cross-platform Python library designed to help you effortlessly provides functionalities to generate 0, 1, and 2 electron integrals. Please use the following citation in any publication using ModelHamiltonian library:
“ModelHamiltonian: A Python-scriptable library for generating 0, 1, and 2 electron integrals”: Valerii Chuiko, Addison Richards, Gabriela Sanchez-Diaz, Marco Martínez González,Michelle Richer, Farnaz Heidar-Zadeh, and Paul W. Ayers
The ModelHamiltonian source code is hosted on GitHub and is released under the GNU LESSER GPLv3. We welcome any contributions to the ModelHamiltonian library in accordance with our Code of Conduct. Please report any issues you encounter while using ModelHamiltonian library on GitHub Issues. For further information and inquiries please contact us at qcdevs@gmail.com.
Why ModelHamiltonian?#
The Model Hamiltonian Package is designed to facilitate research in quantum chemistry, condensed matter physics, and materials science. It provides functionalities to generate 0, 1, and 2 electron integrals for a wide range of quantum models, including but not limited to:
Pariser-Parr-Pople (PPP) Hamiltonian
Hubbard Model
Huckel Model
XXZ Heisenberg Model
Ising Model
Richardson-Gauding Model
Key Features#
1. Easy Electron Integral Generation#
The Model Hamiltonian Package simplifies the process of generating 0, 1, and 2 electron integrals for various quantum models. With intuitive APIs and comprehensive documentation, users can effortlessly obtain the necessary integrals for their simulations and calculations.
2. Symmetry Conversion#
The package provides functionality for converting between 2, 4, and 8-fold symmetries, allowing users to adapt the generated integrals to the specific symmetry requirements of their quantum models. This feature enhances flexibility and compatibility with a wide range of simulation techniques and frameworks.
3. FCIDUMP File Support#
To facilitate interoperability with other quantum chemistry software packages, the Model Hamiltonian Package supports the FCIDUMP file format. Users can export electron integrals in FCIDUMP format, enabling seamless integration with popular quantum chemistry software tools and libraries.
4. Integration of ChatGPT Functionality#
In a unique feature, the Model Hamiltonian Package integrates ChatGPT functionality, enabling users to generate and save model hamiltonians by interacting with a conversational AI assistant directly within the package environment.
These key features collectively make the Model Hamiltonian Package a comprehensive and user-friendly tool for generating electron integrals, offering flexibility, efficiency, interoperability, and enhanced user support. Whether you’re a researcher, student, or practitioner in the field of quantum science, the Model Hamiltonian Package provides the necessary tools to advance your research and simulations.
5. User-Friendy Graphical User Interface#
The Model Hamiltonian Package includes a user-friendly graphical user interface (GUI) that simplifies the process of generating electron integrals for various quantum models. With an intuitive design and interactive features, the GUI enables users to input model parameters, generate electron integrals, and export results with ease. We support SMILES and MOl files as input for building the molecular structure. Give it a try and experience the convenience of the ModelHamiltonian Package GUI.
Get Started with ModelHamiltonian Today! Join the QC-Devs community and elevate your research endeavors.