We report the implementation of a cost-effective approximation method within the framework of the time-dependent optimized coupled-cluster (TD-OCC) method [T. Sato et al., J. Chem. Phys. 148, 051101 (2018)] for real-time simulations of intense laser-driven multielectron dynamics. The method, designated as TD-OCEPA0, is a time-dependent extension of the simplest version of the coupled-electron pair approximation with optimized orbitals [U. Bozkaya and C. D. Sherrill, J. Chem. Phys. 139, 054104 (2013)]. It is size extensive, gauge invariant, and computationally much more efficient than the TD-OCC method with double excitations. We employed this method to simulate the electron dynamics in Ne and Ar atoms exposed to intense near infrared laser pulses with various intensities. The computed results, including high-harmonic generation spectra and ionization yields, are compared with those of various other methods ranging from uncorrelated time-dependent Hartree–Fock to fully correlated (within the active orbital space) time-dependent complete-active-space self-consistent field (TD-CASSCF). The TD-OCEPA0 results show good agreement with TD-CASSCF ones for moderate laser intensities. For higher intensities, however, TD-OCEPA0 tends to overestimate the correlation effect, as occasionally observed for CEPA0 in the ground-state correlation energy calculations.
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31 March 2020
Research Article|
March 27 2020
Time-dependent optimized coupled-cluster method for multielectron dynamics. II. A coupled electron-pair approximation
Himadri Pathak;
Himadri Pathak
a)
1
Department of Nuclear Engineering and Management, School of Engineering, The University of Tokyo
, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan
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Takeshi Sato
;
Takeshi Sato
b)
1
Department of Nuclear Engineering and Management, School of Engineering, The University of Tokyo
, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan
2
Photon Science Center, School of Engineering, The University of Tokyo
, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan
3
Research Institute for Photon Science and Laser Technology, The University of Tokyo
, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033, Japan
b)Author to whom correspondence should be addressed: [email protected]
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Kenichi L. Ishikawa
Kenichi L. Ishikawa
c)
1
Department of Nuclear Engineering and Management, School of Engineering, The University of Tokyo
, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan
2
Photon Science Center, School of Engineering, The University of Tokyo
, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan
3
Research Institute for Photon Science and Laser Technology, The University of Tokyo
, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033, Japan
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a)
Electronic mail: [email protected]
b)Author to whom correspondence should be addressed: [email protected]
c)
Electronic mail: [email protected]
J. Chem. Phys. 152, 124115 (2020)
Article history
Received:
January 07 2020
Accepted:
March 06 2020
Citation
Himadri Pathak, Takeshi Sato, Kenichi L. Ishikawa; Time-dependent optimized coupled-cluster method for multielectron dynamics. II. A coupled electron-pair approximation. J. Chem. Phys. 31 March 2020; 152 (12): 124115. https://doi.org/10.1063/1.5143747
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