2025-07-25 –, Main Room 2
Julia's capabilities in complex mathematical operations and its efficient use of sparse matrices make it an optimal choice for modeling quantum chemical interactions. The methods of simulating these interactions often involve dense matrix computations, which are computationally expensive and memory-intensive. The use of sparse matrix algorithms in Julia for quantum addresses these challenges by significantly reducing the computational resources required, thus enabling more extensive simulations.
Quantum chemistry heavily relies on matrix computations to model molecular interactions and quantum states. Traditionally, these computations have been constrained by the limitations of dense matrix algorithms, leading to high computational costs and substantial memory requirements. The adaptation of sparse matrix techniques in Julia presents a transformative solution, offering a more efficient and scalable approach to handle the vast and sparse matrices typical in quantum chemistry.
This advancement in Julia is not merely a technical enhancement; it represents a paradigm shift in computational quantum chemistry. Sparse matrix algorithms drastically reduce computational overhead, making it feasible to simulate larger systems and more complex interactions than ever before. This has profound implications for the accuracy and scope of quantum chemical calculations, enabling more precise modeling of molecular behavior and electronic structures.
The talk will delve into the theoretical foundations of these algorithms and their practical applications in quantum chemistry, demonstrating Julia's sparse matrix capabilities are being used to tackle some of the most challenging problems in the discipline, such as the simulation of large molecular systems and the exploration of new materials. The presentation will focus on practical examples shown in the package OohataHuzingaga.jl (The repo: https://github.com/HartreeFoca/OohataHuzinaga.jl), which is part of the HartreeFoca community focused on the development of open source code for advanced electronic structure methods.
Leticia Madureira is a PhD student at Carnegie Mellon University working on Computational Quantum Chemistry Methods.