GSoC 2025: Transformed Cubic Grids

[PaulWAyers]

Description

One disadvantage of Becke-style molecular grids is that, due to overlapping atomic grids, there are numerous grid points that have very small, but nonnegligible, weights. Our strategy to overcome this issue is to use a cubic grid, but transform it to real space in such a way that points are concentrated where the integrands of interest are large and/or rapidly changing. The goal of this project is add this functionality to Grid. One nice facet of this approach is that it is easy to adaptively refine a cubic grid, and ergo a transformed cubic grid. This allows for adaptive quadrature to be implemented without too much pain.

📚 Package Description and Impact

Grid is a pure Python library for numerical integration, interpolation and differentiation of interest for the quantum chemistry community.

👷 What will you do?

A more detailed description of this project is available in issue #15 . The basic idea is to take a cubic grid, and then perform a transformation based on a probability distribution function, using the conditional distribution method.

🏁 Expected Outcomes

1. Refresh pull request Transformed cube (#15) #96 and merge it.
2. Implement adaptive transformed cubic grid.
3. Write comprehensive tests and documentation for all new functionality.
4. Write tutorial Jupyter notebooks that show how to use the new functionality.

Required skills	Python, OOP
Preferred skills	Be comfortable with math and numerical algorithms. Experience with scientific programming can help
Project size	175 hours, Medium
Difficulty	Medium 🤔

🙋 Mentors

Marco Martínez-González	mmg870630_at_gmail_dot_com	@marco-2023
Farnaz Heidar-Zadeh	farnaz_dot_heidarzadeh_at_queensu_dot_ca	@FarnazH
Ali Tehrani	19at27_at_queensu_dot_ca	@Ali-Tehrani

[Sim43]

Hi can I work on this?

[PaulWAyers]

Hi can I work on this?

Of course. We have not yet heard from GSoC about approval (or not) for this year. Presuming you would like to do it as part of GSoC, you should look at the guidelines. We always have a few people who end up taking on a GSoC project without actually doing GSoC, so we are happy to support that too.

Note that we cannot promise anyone a GSoC position or anything of that sort. We can only say we support anyone who wishes to contribute to the best of our ability and capacity.