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Quantum Mechanical Simulation of Electron Dynamics on Surfaces of Materials

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Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile

Part of the book series: Springer Series in Materials Science ((SSMATERIALS,volume 284))

Abstract

Understanding the electronic dynamics on surfaces of materials is fundamentally important for applications including nanoelectronics, inhomogeneous catalysis, and photovoltaics. Time-dependent density-functional theory (TDDFT) has been successfully applied to predict excited-state properties of isolated and periodic systems. However, it cannot address a system coupled to an environment or whose number of electrons is not conserved. To tackle these problems, TDDFT needs to be extended to accommodate open systems. This chapter provides a comprehensive account of TDDFT for open systems (TDDFT-OS), including both theoretical and practical aspects. The practicality and accuracy of TDDFT-OS method are demonstrated with two numerical examples: the time-dependent electron transport through a series of quasi-one-dimensional atomic chains and the real-time electronic dynamics on a two-dimensional graphene surface.

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Author information

Authors and Affiliations

  1. Hefei National Laboratory for Physical Sciences at the Microscale & Synergetic Innovation Center for Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui, 230026, China

    Lei Cui, Rulin Wang & Xiao Zheng

  2. Beijing Computational Science Research Center, No. 3 He-Qing Road, Beijing, 100084, China

    ChiYung Yam

  3. Department of Chemistry, The University of Hong Kong, Pokfulam Road, Hong Kong, Hong Kong

    GuanHua Chen

Authors
  1. Lei Cui
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  2. Rulin Wang
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  3. ChiYung Yam
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  4. GuanHua Chen
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  5. Xiao Zheng
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Corresponding author

Correspondence to Xiao Zheng .

Editor information

Editors and Affiliations

  1. School of Engineering and Applied Sciences, Harvard University, Cambridge, MA, USA

    Sadasivan Shankar

  2. Center for Computing Research, Sandia National Labs, Albuquerque, NM, USA

    Richard Muller

  3. Department of Chemistry, University of Washington, Seattle, WA, USA

    Thom Dunning

  4. Department of Chemistry, University of Hong Kong, Hong Kong, Hong Kong

    Guan Hua Chen

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Cui, L., Wang, R., Yam, C., Chen, G., Zheng, X. (2021). Quantum Mechanical Simulation of Electron Dynamics on Surfaces of Materials. In: Shankar, S., Muller, R., Dunning, T., Chen, G.H. (eds) Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile. Springer Series in Materials Science, vol 284. Springer, Cham. https://doi.org/10.1007/978-3-030-18778-1_7

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