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Progress in Ultrafast Intense Laser Science XIV pp 143–171Cite as

Time-Dependent Complete-Active-Space Self-Consistent-Field Method for Ultrafast Intense Laser Science

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Part of the book series: Springer Series in Chemical Physics ((PUILS,volume 118))

Abstract

We present the time-dependent complete-active-space self-consistent-field (TD-CASSCF) method to simulate multielectron dynamics in ultrafast intense laser fields from the first principles. While based on multiconfiguration expansion, it divides the orbital space into frozen-core (tightly bound electrons with no response to the field), dynamical-core (electrons tightly bound but responding to the field), and active (fully correlated to describe highly excited and ejected electrons) orbital subspaces. The subspace decomposition can be done flexibly, conforming to phenomena under investigation and desired accuracy. The method is gauge invariant and size extensive. Infinite-range exterior complex scaling in addition to mask-function boundary is adopted as an efficient absorbing boundary. We show numerical examples and illustrate how to extract relevant physical quantities such as ionization yield, high-harmonic spectrum, and photoelectron spectrum from our full-dimensional implementation for atoms. The TD-CASSCF method will open a way to the ab initio simulation study of ultrafast intense laser science in realistic atoms and molecules.

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Notes

  1. 1.

    It is not to be confused with a similar but different concept of size consistency, which, for the case of the ground-state energy, states “if molecule AB dissociates to molecules A and B, the asymptote of molecule AB at infinite internuclear separation should be the sum of the energies of molecules A and B” [55] and “is only defined if the two fragments are non-interacting” [56].

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Acknowledgements

This research was supported in part by a Grant-in-Aid for Scientific Research (Grants No. 23750007, No. 23656043, No. 23104708, No. 25286064, No. 26390076, No. 26600111, No. 16H03881, and 17K05070) from the Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan and also by the Photon Frontier Network Program of MEXT. This research was also partially supported by the Center of Innovation Program from the Japan Science and Technology Agency, JST, and by CREST (Grant No. JPMJCR15N1), JST. Y. O. gratefully acknowledges support from the Graduate School of Engineering, The University of Tokyo, Doctoral Student Special Incentives Program (SEUT Fellowship). O. T. gratefully acknowledges support from the Japanese Government (MEXT) Scholarship. We thank I. Březinová, F. Lackner, S. Nagele, J. Burgdörfer, and A. Scrinzi for fruitful collaborations that have greatly contributed to this work.

Author information

Authors and Affiliations

  1. Department of Nuclear Engineering and Management, Graduate School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo, 113-8656, Japan

    Takeshi Sato, Yuki Orimo, Takuma Teramura, Oyunbileg Tugs & Kenichi L. Ishikawa

Authors
  1. Takeshi Sato
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  2. Yuki Orimo
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  3. Takuma Teramura
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  4. Oyunbileg Tugs
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  5. Kenichi L. Ishikawa
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Corresponding author

Correspondence to Kenichi L. Ishikawa .

Editor information

Editors and Affiliations

  1. Department of Chemistry, School of Science, The University of Tokyo, Tokyo, Japan

    Kaoru Yamanouchi

  2. Lasers Interactions and Dynamics Laboratory (LIDYL), Gif-sur-Yvette, France

    Philippe Martin

  3. CNRS, Aix Marseille University, Marseille, France

    Marc Sentis

  4. Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences (CAS), Shanghai, China

    Li Ruxin

  5. CEA Saclay-IRAMIS, Gif-sur-Yvette, France

    Didier Normand

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Sato, T., Orimo, Y., Teramura, T., Tugs, O., Ishikawa, K.L. (2018). Time-Dependent Complete-Active-Space Self-Consistent-Field Method for Ultrafast Intense Laser Science. In: Yamanouchi, K., Martin, P., Sentis, M., Ruxin, L., Normand, D. (eds) Progress in Ultrafast Intense Laser Science XIV. Springer Series in Chemical Physics(), vol 118. Springer, Cham. https://doi.org/10.1007/978-3-030-03786-4_8

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