R-CCS Cafe - Special Edition (Mar 28, 2025)

Title:
Computational Molecular Science: At the Intersection of Approximation and Insight

Abstract:
In this talk, I would like to introduce the rich interplay between methodology and application within computational quantum chemistry. We will see how computational approximations naturally arise from the fundamental properties of the systems we study, and how these approximations themselves lead to insights for practical chemistry problems. Along the way, I will highlight key numerical methods, particularly in linear algebra, used in our software, and how we specialize them for both the system of interest and different computing hardware. We will also meet with applications ranging from predicting new coronavirus variants to designing nanoparticles for catalysis. Reflecting on this interplay, I will present some prospects for incorporating large language models into the development and application pipeline.