COLLOQUIUM - 5/06/2025
WHO: Dr. Yotam Feldman, Tel-Aviv University
WHEN: Thursday, June 5th 2025 at 12:00
WHERE: BUILDING 503 (Computer Science) AUDITORIUM
Title: Improved classical algorithms for problems in quantum chemistry
Abstract:
Computation underlies much of our expeditions to understand chemical reactions and create novel materials. The challenge is the need to describe large systems of atoms with complex dynamics to sufficient accuracy, including quantum mechanical effects, despite the inherent hardness of solving the Schrödinger equation exactly.
I will describe some of the outstanding challenges in computational chemistry, and how computer scientists can help address them. I will first describe our work on analyzing quantum mechanical systems by means of classical simulations, reducing the complexity of including bosonic exchange effects in path integral molecular dynamics simulations from cubic to quadratic with system size (J. Chem. Phys. Best. Paper by an Emerging Investigator 2023). Time and interest permitting, I will describe ongoing and future work on leveraging combinatorial optimization algorithms such as SAT Solvers for studying defects in combinatorial metamaterials as well as seemingly unrelated fundamental problems in quantum ground state and dynamics.
Short Bio: Yotam did his PhD in computer science at Tel Aviv University, working with Prof. Mooly Sagiv and Prof. Sharon Shoham on formal verification (ETAPS Dissertation Award 2023). He is currently a Schmidt Science Fellow (postdoctoral) working with Dr. Barak Hirshberg in the School of Chemistry, Tel Aviv University.
