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DOE OSTI · 2939320

Real-Time Time-Dependent Density Functional Theory for Simulating Nonequilibrium Electron Dynamics

Xu, Jianhang·Carney, Thomas E.·Zhou, Ruiyi·Shepard, Christopher·Kanai, Yosuke
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Abstract

The explicit real-time propagation approach for time-dependent density functional theory (RT-TDDFT) has increasingly become a popular first-principles computational method for modeling various time-dependent electronic properties of complex chemical systems. Here, in this Perspective, we provide a nontechnical discussion of how this first-principles simulation approach has been 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, we discuss our recent studies on the electronic stopping of DNA in water and the Floquet topological phase as examples. Our discussion focuses on how RT-TDDFT simulations played a unique role in deriving new scientific understandings. We then discuss existing challenges and some new advances at the frontier of RT-TDDFT method development for studying increasingly complex dynamic phenomena and systems.

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Xu, Jianhang, Carney, Thomas E., Zhou, Ruiyi, Shepard, Christopher, Kanai, Yosuke. 2024-02-16. Real-Time Time-Dependent Density Functional Theory for Simulating Nonequilibrium Electron Dynamics. https://doi.org/10.1021/jacs.3c08226

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