GSoC 2025: Toolkit for Molecular Hamiltonians

[RichRick1]

Description

Enhance the Model Hamiltonian package by implementing utilities for molecular Hamiltonians manipulation, transformation, and interfacing with quantum chemistry packages.

📚 Package Description and Impact

The Model Hamiltonian package aims to provide a comprehensive toolkit for working with molecular Hamiltonians in quantum chemistry calculations. The package will introduce utilities for Hamiltonian transformations, basis set conversions, and integration with popular quantum chemistry software. This will enable researchers to efficiently manipulate and analyze electronic structure calculations while maintaining the flexibility to work with different theoretical frameworks.

👷 What will you do?

Your main focus will be on developing utilities for molecular Hamiltonian manipulations. This includes implementing symmetrization procedures, spin-adaptation routines, basis set transformations, and interfaces with external quantum chemistry packages. The project will emphasize creating robust, well-tested APIs that seamlessly integrate with existing quantum chemistry workflows.

🏁 Expected Outcomes

1. Implement Hamiltonian symmetrization utilities to ensure correct properties of Hamiltonians in MO basis
2. Develop spin-adaptation routines for generating proper spin eigenfunctions
3. Create tools for basis set transformations (MO to AO conversion)
4. Implement mapping utilities onto geminal basis representations
5. Add support for FCIDump file format reading and writing
6. Develop interface with PySCF for seamless integration with quantum chemistry calculations
7. Write comprehensive tests and documentation for all new functionality

Required skills	Python, OOP, Linear Algebra
Preferred skills	Experience with quantum chemistry software (PySCF, Psi4), familiarity with electronic structure theory, knowledge of group theory
Project size	350 hours, Large
Difficulty	Medium to Hard 🥵

🙋 Mentors

Valerii Chuiko	valerachuiko_at_gmail_dot_com	@RichRick1
Paul Ayers	ayers_at_mcmaster_dot_ca	@PaulWAyers