The 2025 Roadmap to Ultrafast Dynamics: Frontiers of Theoretical and Computational Modelling

TL;DR

This paper presents a comprehensive roadmap for ultrafast dynamics research, emphasizing recent advances in theory, computation, and experiment that enable probing and manipulating matter at unprecedented temporal and spatial scales.

Contribution

It outlines the collective progress and future challenges in ultrafast science, highlighting new methodologies like ab initio time-resolved spectroscopy and data sharing principles.

Findings

Development of ab initio methods for ultrafast spectroscopy

Insights into driven correlated systems dynamics

Promotion of FAIR data sharing principles

Abstract

The exploration of ultrafast phenomena is a frontier of condensed matter research, where the interplay of theory, computation, and experiment is unveiling new opportunities for understanding and engineering quantum materials. With the advent of advanced experimental techniques and computational tools, it has become possible to probe and manipulate nonequilibrium processes at unprecedented temporal and spatial resolutions, providing insights into the dynamical behavior of matter under extreme conditions. These capabilities have the potential to revolutionize fields ranging from optoelectronics and quantum information to catalysis and energy storage. This Roadmap captures the collective progress and vision of leading researchers, addressing challenges and opportunities across key areas of ultrafast science. Contributions in this Roadmap span the development of ab initio methods for time-resolved spectroscopy, the dynamics of driven correlated systems, the engineering of materials in optical cavities, and the adoption of FAIR principles for data sharing and analysis. Together, these efforts highlight the interdisciplinary nature of ultrafast research and its reliance on cutting-edge methodologies, including quantum electrodynamical density-functional theory, correlated electronic structure methods, nonequilibrium Green's function approaches, quantum and ab initio simulations.