Application of the Real-Time Time-Dependent Density Functional Theory to Excited-State Dynamics of Molecules and 2D Materials

Journal Of The Physical Society Of Japan 87, 041016 (2018)

Application of the Real-Time Time-Dependent Density Functional Theory to Excited-State Dynamics of Molecules and 2D Materials

Yoshiyuki Miyamoto, Angel Rubio

We review our recent developments in the ab initio simulation of excited-state dynamics within the framework of time-dependent density functional theory (TDDFT). Our targets range from molecules to 2D materials, although the methods are general and can be applied to any other finite and periodic systems. We discuss examples of excited-state dynamics obtained by real-time TDDFT coupled with molecular dynamics (MD) and the Ehrenfest approximation, including photoisomerization in molecules, photoenhancement of the weak interatomic attraction of noble gas atoms, photoenhancement of the weak interlayer interaction of 2D materials, pulse-laser-induced local bond breaking of adsorbed atoms on 2D sheets, modulation of UV light intensity by graphene nanoribbons at terahertz frequencies, and collision of high-speed ions with the 2D material to simulate the images taken by He ion microscopy. We illustrate how the real-time TDDFT approach is useful for predicting and understanding non-equilibrium dynamics in condensed matter. We also discuss recent developments that address the excited-state dynamics of systems out of equilibrium and future challenges in this fascinating field of research.

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http://dx.doi.org//10.7566/JPSJ.87.041016
Notes
All of the computations described in this paper were performed using the parallel-computing system at AIST, the supercomputing system in the Cybermedia Center at Osaka University, the Earth Simulator at the Yokohama Institute of Earth Science, JAMSTEC, and the supercomputing system in the Cyberscience Center at Tohoku University. Part of the presented work was performed in collaboration with Professor Hong Zhang, Professor Xinlu Cheng, Dr. Takehide Miyazaki, and Dr. Yoshitaka Tateyama. YM acknowledges financial support from JSPS KAKENHI (Grant Numbers JP16H00925 and JP16K05049) and from a project supported by the New Energy and Industrial Technology Development Organization (NEDO). AR acknowledges financial support from the European Research Council (ERC-2015-AdG-694097), Grupos Consolidados (IT578-13) of the UPV=EHU and Basque Government, the European Union’s H2020 program under GA No. 676580 (NOMAD), MOSTOPHOS (GA No. 646259), and the JSPS Fellowship program in 2016.

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