2025-07-25 –, Main Room 2
In this talk, we demonstrate major updates to Quiqbox. First, we introduce enhanced parameterization based on directed acyclic graphs. Second, we showcase improved basis compositions and support for user-defined basis functions. Correspondingly, a hybrid integral engine is implemented to compute the discretized molecular Hamiltonians. Last, we hope to shed light on Quiqbox’s applicability for general scientific modeling beyond electronic structure problems within the Julia community.
Quiqbox started as an open-source basis set generation and optimization software library for electronic structure at the intersection between quantum computing and quantum chemistry. It was designed to flexibly construct custom single-particle wave functions based on linear combinations of parameterized Gaussian-type orbitals. These parameterized basis functions are used to discretize the molecular Hamiltonians for numerical computation in electronic structure. With Quiqbox, one can study the relation between molecular Hamiltonian discretizations and classical methods or quantum algorithms in electronic structure. Our presentation's primary goal is to demonstrate new features and performance improvements of Quiqbox over the past two years, which will help further such research endeavors and related studies.
Due to the upgrades to the parameterization and construction system, Quiqbox has also become a flexible toolbox for designing computational models that may benefit a broader range of researchers. For instance, after version 0.6, Quiqbox can be used to prototype machine learning models based on artificial neural network architectures (e.g., Multilayer perceptron). We hope this talk can illuminate potential use cases of Quiqbox for both electronic structure and scientific modeling within the Julia community.
I am a researcher interested in electronic structure, quantum simulation, and computational physics.