Time-resolved sImulations of ultrafast phenoMena in quantum matErialS

ongoing

Emergent phenomena arising from excitation, correlation, and coherence of electrons, spin, photons and nuclei may open unexplored paths to exploit advanced quantum materials. Modelling and understanding ultrafast non-equilibrium dynamics is the key to quantum computing, to new paradigms for information storage and retrieval, to novel opto-electronic devices for efficient light emission and renewable energy production, and to efficient single-photon quantum emitters. The TIMES doctoral network will merge different areas of expertise in many-body and time-dependent electronic structure methods to define a new paradigm for the atomistic modelling of nonequilibrium processes in condensed matter. This is an area where the theoretical state-of-the-art is lacking in predictive power. On one hand modeling crucial dynamical processes such as the ones involving energy exchange between electronic and nuclear degrees of freedom out-of-equilibrium remains out of reach for current first-principles approaches. On the other hand, phenomenological and second-principles models lack the granularity required to quantitatively capture the evolution of complex materials. TIMES will develop first-principles theoretical and computational tools to tackle the coherent and correlated electron-nuclei dynamics stimulated by ultrafast laser pulses for the understanding of complex quantum states and emergent phenomena in a diverse range of functional materials like perovskites, 2D materials, Weyl semimetals, Dirac materials and topological insulators. For this purpose, TIMES will train a new generation of scientists capable of devising novel theoretical and computational frameworks to simulate nonequilibrium phenomena. TIMES will synergize theoretical and numerical developments with High Performance Computer Centers, SMEs, and big-data facilities across Europe. The network activities will benefit of synergistic collaborations with leading experimental groups in ultrafast spectroscopy.