Tue, May 28, 2024 2:00 pm - 3:00 pm
ATL 4402


Speaker: Haining Pan (Rutgers University)
Title: Performing Hartree-Fock many-body physics calculations with large language models
Abstract: Large language models (LLMs) have demonstrated an unprecedented ability to perform complex tasks in multiple domains, including mathematical and scientific reasoning. We demonstrate that with carefully designed prompts, LLMs can carry out key calculations in research papers in theoretical physics. We focus on a broadly used approximation method in quantum physics: the Hartree-Fock method, requiring an analytic multi-step calculation deriving approximate Hamiltonian and corresponding self-consistency equations. To carry out the calculations using LLMs, we design multi-step prompt templates that break down the analytic calculation into standardized steps with placeholders for problem-specific information. We evaluate GPT-4's performance in executing the calculation for 15 research papers from the past decade, demonstrating that, with correction of intermediate steps, it can correctly derive the final Hartree-Fock Hamiltonian in 13 cases and makes minor errors in 2 cases. In the end, We show the preliminary attempts to the code generation capabilities of LLMs to sovlve the final Hartree-Fock Hamiltonian self-consistently.