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Time-dependent optimized coupled-cluster method for multielectron dynamics. II. A coupled electron-pair

Himadri Pathak1, Takeshi Sato1, Kenichi L Ishikawa1

  • 1Department 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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|April 4, 2020
PubMed
Summary
This summary is machine-generated.

We developed a cost-effective method, time-dependent optimized coupled-electron pair approximation with optimized orbitals (TD-OCEPA0), for simulating laser-driven electron dynamics. This new approach offers efficiency while maintaining accuracy for atomic systems.

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Theoretical Chemistry

Background:

  • Accurate simulation of multielectron dynamics under intense laser fields is crucial for understanding phenomena like high-harmonic generation.
  • Existing methods like time-dependent optimized coupled-cluster (TD-OCC) can be computationally expensive for real-time simulations.

Purpose of the Study:

  • To implement and validate a computationally efficient approximation method, TD-OCEPA0, for real-time simulations of laser-driven electron dynamics.
  • To assess the performance of TD-OCEPA0 by comparing its results with established methods for Ne and Ar atoms under intense laser fields.

Main Methods:

  • Development of the time-dependent optimized coupled-electron pair approximation with optimized orbitals (TD-OCEPA0) as a cost-effective alternative to TD-OCC.
  • Simulation of electron dynamics in Ne and Ar atoms exposed to intense near-infrared laser pulses.
  • Comparison of TD-OCEPA0 results for high-harmonic generation spectra and ionization yields against time-dependent Hartree-Fock and TD-CASSCF.

Main Results:

  • TD-OCEPA0 demonstrates size extensivity and gauge invariance.
  • The method is significantly more computationally efficient than TD-OCC with double excitations.
  • TD-OCEPA0 results show good agreement with TD-CASSCF for moderate laser intensities, but tend to overestimate electron correlation effects at higher intensities.

Conclusions:

  • TD-OCEPA0 provides a computationally viable approach for simulating complex laser-matter interactions.
  • The method offers a good balance between accuracy and efficiency for moderate laser intensities.
  • Further refinements may be needed to address overestimation of correlation effects at very high laser intensities.