GSoC 2024: API and interface improvement

[RichRick1]

Description

Improve API and tests and code utilities of the existing Model Hamiltonian package.

:books: Package Description and Impact

In many cases, the true many-electron Hamiltonian is intractable to solve, so model Hamiltonians that capture key features of the physicochemical system qualitatively. Classic examples include the (extended) Hubbard, Ising, and Heisenberg model Hamiltonians. The goal of the package is to build a framework for constructing Model Hamiltonians and outputting them into a format that is conducive to traditional packages for solving the quantum many-body problem.

:construction_worker: What will you do?

In our group we have already implemented API for generating occupation- and spin- based Hamiltonians. However, there are other type of so-called occupation-and-spin based hamiltonians that play a crucial role in research. Your main goal would be to implement these types of model Hamiltonins. Fear not, contributor, you don’t need to know all the frustrating details of quantum chemistry.

:checkered_flag: Expected Outcomes

1. Implement dictionary-base database to integrate some standard constants that describes various atoms and connectivity types between them
2. Create an API that integrates together existing pieces for building occupation- and spin- based hamiltonians.
3. Write tests for implemented API.
4. Code utilities to output model Hamiltonians into formats conducive to external programs, including FCIDump and Triqs.

Required skills	Python, OOP
Preferred skills	Be comfortable with math, physics. Experience with scientific programming, quantum chemistry would be huge plus
Project size	175 hours, Medium
Difficulty	Medium 😉

:raising_hand: Mentors

Valerii Chuiko	valerachuiko_at_gmail_dot_com	@RichRick1
Paul Ayers	ayers_at_mcmaster_dot_ca	@PaulWAyers