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Real-Time TDDFT for Nonequilibrium Electron Dynamics

Real-Time TDDFT for Nonequilibrium Electron Dynamics

In the invited perspective article for the Journal of the American Chemical Society, members of the Kanai research group discuss the explicit real-time propagation approach for time-dependent density functional theory (RT-TDDFT). RT-TDDFT has become a popular first-principles computational method for modeling various time-dependent electronic properties of complex chemical systems. In this Perspective, the Kanai research group provides a nontechnical discussion of how this first-principles simulation approach is used to gain novel physical insights into nonequilibrium electron dynamics phenomena in recent years. Following a concise overview of the RT-TDDFT methodology from a practical standpoint, recent studies on the electronic stopping of DNA in water and the Floquet topological phase are discussed as examples of how this theoretical approach is used. The discussion focuses on how RT-TDDFT simulations played a unique role in deriving new scientific understandings. Existing challenges and some new advances at the frontier of RT-TDDFT method development for studying increasingly complex dynamical phenomena and systems are also discussed.


Jianhang Xu, Thomas E. Carney, Ruiyi Zhou, Christopher Shepard, and Yosuke Kanai
Journal of the American Chemical Society 2024 146 (8), 5011-5029
DOI: 10.1021/jacs.3c08226

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