Letícia Madureira
Leticia Madureira is a PhD student at Carnegie Mellon University working on Computational Quantum Chemistry Methods.
Sessions
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.
This talk will focus on the BasisSets.jl package, available at https://github.com/HartreeFoca/BasisSets.jl, which leverages Julia's state-of-the-art capabilities in automatic differentiation (AD) to optimize Gaussian basis sets, a fundamental component in molecular modeling.