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  Nonlinear polarization evolution using time-dependent density functional theory

Uemoto, M., Kuwabara, Y., Sato, S., & Yabana, K. (2019). Nonlinear polarization evolution using time-dependent density functional theory. The Journal of Chemical Physics, 150(9): 094101. doi:10.1063/1.5068711.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0003-3EBC-5 Version Permalink: http://hdl.handle.net/21.11116/0000-0003-3EBD-4
Genre: Journal Article

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https://arxiv.org/abs/1810.06500 (Preprint)
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https://dx.doi.org/10.1063/1.5068711 (Publisher version)
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 Creators:
Uemoto, M.1, Author
Kuwabara, Y.2, Author
Sato, S.3, Author              
Yabana, K.2, Author
Affiliations:
1Center for Computational Sciences, University of Tsukuba, ou_persistent22              
2Graduate School of Pure and Applied Sciences, University of Tsukuba, ou_persistent22              
3Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              

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 Abstract: We propose a theoretical and computational approach to investigate temporal behavior of a nonlinear polarization in a perturbative regime induced by an intense and ultrashort pulsed electric field. First-principles time-dependent density functional theory is employed to describe the electron dynamics. Temporal evolution of third-order nonlinear polarization is extracted from a few calculations of electron dynamics induced by pulsed electric fields with the same time profile but different amplitudes. We discuss characteristic features of the nonlinear polarization evolution as well as an extraction of nonlinear susceptibilities and time delays by fitting the polarization. We also carry out a decomposition of temporal and spatial changes in the electron density in power series with respect to the field amplitude. It helps to get insight into the origin of the nonlinear polarization in atomic scale.

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Language(s): eng - English
 Dates: 2018-10-182019-02-122019-03-012019-03-07
 Publication Status: Published in print
 Pages: -
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 Rev. Method: Peer
 Identifiers: arXiv: 1810.06500v2
DOI: 10.1063/1.5068711
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Project name : We acknowledge the support by MEXT as a priority issue theme 7 to be tackled by using Post-K Computer and JST-CREST under Grant No. JP-MJCR16N5 and by JSPS KAKENHI under Grant No. 15H03674. Calculations are carried out at Oakforest-PACS at JCAHPC through the Multidisciplinary Cooperative Research Program in CCS, University of Tsukuba, and through the HPCI System Research Project (Project No. hp180088).
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Title: The Journal of Chemical Physics
  Other : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 150 (9) Sequence Number: 094101 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226