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Durham University

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Publication details for Dr Basile Curchod

Agostini, Federica, Curchod, Basile F. E., Vuilleumier, Rodolphe, Tavernelli, Ivano & Gross, E. K. U. (2020). TDDFT and Quantum-Classical Dynamics: A Universal Tool Describing the Dynamics of Matter. In Handbook of Materials Modeling: Methods: Theory and Modeling. Andreoni, W. & Yip, S. Cham: Springer. 57-121.

Author(s) from Durham

Abstract

Time-dependent density functional theory (TDDFT) is currently the most efficient approach allowing to describe electronic dynamics in complex systems, from isolated molecules to the condensed phase. TDDFT has been employed to investigate an extremely wide range of time-dependent phenomena, as spin dynamics in solids, charge and energy transport in nanoscale devices, and photoinduced exciton transfer in molecular aggregates. It is therefore nearly impossible to give a general account of all developments and applications of TDDFT in material science, as well as in physics and chemistry. A large variety of aspects are covered throughout these volumes. In the present chapter, we will limit our presentation to the description of TDDFT developments and applications in the field of quantum molecular dynamics simulations in combination with trajectory-based approaches for the study of nonadiabatic excited-state phenomena. We will present different quantum-classical strategies used to describe the coupled dynamics of electrons and nuclei underlying nonadiabatic processes. In addition, we will give an account of the most recent applications with the aim of illustrating the nature of the problems that can be addressed with the help of these approaches. The potential, as well as the limitations, of the presented methods is discussed, along with possible avenues for future developments in TDDFT and nonadiabatic dynamics.