The 2025 roadmap to ultrafast dynamics: frontiers of theoretical and computational modeling
Fabio Caruso, Michael A. Sentef, Claudio Attaccalite, M. Bönitz, Claudia Draxl, Umberto De Giovannini, Martin Eckstein, Ralph Ernstorfer, M. Fechner, S. Sharma
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 and condensed matter. 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.
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 and condensed matter. 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.
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 and condensed matter. 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.
Excited-state dynamics in condensed matter systems plays a crucial role in determining their properties. Understanding and controlling ultrafast dynamics across multiple dimensions—such as time, space, energy, momentum, and spin—has become a key emerging direction in modern condensed matter physics. In recent decades, time-resolved ultrafast laser technology based on pump-probe techniques has advanced significantly. This technology has been integrated with various experimental methods, leading to developments in ultrafast spectroscopy, time- and angle-resolved photoemission spectroscopy (TR-ARPES), ultrafast scanning tunneling microscopy (STM), ultrafast electron diffraction (UED), and ultrafast X-ray techniques, enabling the study of lattice, electron, and spin dynamics. Meanwhile, to provide a clearer physical picture of ultrafast dynamics, real-time first-principles methods have been developed by combining electronic structure methods with dynamic approaches, allowing the study of multidimensional lattice, electron, and spin behaviors. This article reviews recent progress in the field and discusses its future challenges and opportunities.
Advancements in optical quantum science and technology continuously give rise to new principles and techniques, driving the development of human civilization. Throughout the century of Nobel Prize history, several recognitions have been awarded for breakthroughs in ultrafast lasers. These achievements have played crucial roles in exploring the microscopic world and developing cutting-edge innovative technologies. While inventions like the optical microscope and X-ray diffraction have significantly enhanced our ability to uncover the nature, they mainly concentrate on obtaining steady-state information. However, the microcosm is a realm of dynamic evolution, with processes such as the vibrational motion of nuclei within molecules occurring on the picosecond (10 −12 s) or femtosecond (10 −15 s) timescales, driven fundamentally by electronic motions at the attosecond (10 −18 s) timescale. Therefore, achieving measurements and control of the evolutionary processes of the microscopic world at its characteristic time and spatial scales is indispensable for understanding physical mechanisms and achieving regulation. It will not only reveal novel physical phenomena and mechanisms but also provide new ideas for the design of new materials and structures. Utilizing ultrafast laser technology with multidimensional precise controls in the time and frequency domains, we can break through the limits of time and space measurements. Here, I will highlight our research progress in the precise measurement and control of ultrafast dynamics of molecular and macro quantum states, and provide an outlook on the frontier developments in ultrafast quantum physics.
Over the last few decades, nonlinear optics has become significantly more nonlinear, traversing nearly a billionfold improvement in energy efficiency, with ultrafast nonlinear nanophotonics in particular emerging as a frontier for combining both spatial and temporal engineering. At present, cutting-edge experiments in nonlinear nanophotonics place us just above the mesoscopic regime, where a few hundred photons suffice to trigger highly nonlinear dynamics. In contrast to classical or deep-quantum optics, the mesoscale is characterized by dynamical interactions between mean-field, Gaussian, and non-Gaussian quantum features, all within a close hierarchy of scales. When combined with the inherent multimode complexity of optical fields, such hybrid quantum-classical dynamics present theoretical, experimental, and engineering challenges to the contemporary framework of quantum optics. In this review, we highlight the unique physics that emerges in multimode nonlinear optics at the mesoscale and outline key principles for exploiting both classical and quantum features to engineer novel functionalities. We briefly survey the experimental landscape and draw attention to outstanding technical challenges in materials, dispersion engineering, and device design for accessing mesoscopic operation. Finally, we speculate on how these capabilities might usher in some new paradigms in quantum photonics, from quantum-augmented information processing to nonclassical-light-driven dynamics and phenomena to all-optical non-Gaussian measurement and sensing. The physics unlocked at the mesoscale present significant challenges and opportunities in theory and experiment alike, and this review is intended to serve as a guide to navigating this new frontier in ultrafast quantum nonlinear optics.
Study of quantum materials under extreme conditions require novel theoretical and computational approaches that can incorporate complexities from the presence of multiple degrees of freedom and quantum entanglement in correlated systems. Recent theoretical and computational studies of quantum functional matter focus on capturing this fascinating interplay and its outcome via employments of the state-of-the-art ab initio electronic structure methods, machine learning, and tensor network methodologies. In this article we would like to briefly outline plans and objectives of the quantum functional matter research.
Abstract In this Perspective, we discuss how quantum computers may advance the simulation of nonadiabatic molecular dynamics, a framework central to describing excited-state processes in photochemistry, biology, and materials science. Classical approaches span from exponentially scaling full quantum dynamics to more approximate mixed quantum–classical techniques such as surface hopping and Ehrenfest dynamics. Hybrid quantum–classical algorithms – particularly those based on the variational quantum eigensolver – offer a transformative alternative by providing access to the key electronic properties needed to drive nonadiabatic molecular dynamics simulations, including energies, gradients, and nonadiabatic couplings. We examine recent proof-of-principle quantum simulations of reduced model systems which, despite being restricted to small molecules and limited active spaces due to constraints of qubit number and device noise, already showcase the potential of quantum devices to capture phenomena such as conical intersections and ultrafast relaxation. Although practical applications are not yet feasible in the present noisy intermediate-scale quantum era, these efforts underline the conceptual and methodological advances of quantum algorithms paving the way for large-scale quantum simulations of nonadiabatic processes. Framed within the 2025 International Year of Quantum Science and Technology, such progress exemplifies how quantum computing may open new horizons for chemistry and beyond.