Jun 22 – 25, 2025
University of South Dakota
US/Central timezone

The advantages and prospects of data-driven and AI-aided methodologies for simulations of non-equilibrium phenomena

Jun 24, 2025, 9:05 AM
35m
MUC Ballroom

MUC Ballroom

AI-Driven Platforms and Digital Twins for Material Discovery and Manufacturing Plenary Session 4: AI and Data-Driven Approaches for Materials and Molecular Simulations

Speaker

Prof. Vojtech Vlcek (University of Santa Barbara)

Description

Nonequilibrium phenomena in quantum materials represent an exciting research frontier, in which theoretical insights are critical for both understanding cutting-edge experiments and guiding the exploration and realization of transient quantum states. I will briefly review the main challenges for practical simulations of realistic condensed matter systems based on the propagation of many-body correlation functions, which directly relate to observables, but are hindered by the high dimensionality and temporal non-locality of many-body interactions. The formalism is, however, uniquely positioned to leverage new developments in numerical and AI-enabled techniques. In this talk, I will illustrate several approaches based on dynamic mode decomposition and operator learning methods. They drastically accelerate the nonequilibrium Green’s function dynamics, transforming the computationally expensive functional forms of the system evolution into efficient surrogate models with linear temporal scaling. These approaches, along with new theoretical advances, enable real-time prediction of observables. I will further outline new avenues for AI-driven solvers that retain physical interpretability and adaptability, and the possibility of their integration into new simulation frameworks.

Primary author

Prof. Vojtech Vlcek (University of Santa Barbara)

Presentation materials