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Himadri Pathak1, Takeshi Sato1, Kenichi L Ishikawa1

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We developed a new computational method, time-dependent optimized second-order many-body perturbation theory, to study how electrons in larger chemical systems behave under intense lasers. This method accurately models strong-field ionization and high-order harmonic generation.

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Atomic and Molecular Physics

Background:

  • Studying multielectron dynamics under intense laser fields is computationally challenging for large systems.
  • Accurate theoretical methods are needed to understand electron correlation effects in these dynamics.

Purpose of the Study:

  • To introduce and validate a new computational method, time-dependent optimized second-order many-body perturbation theory (TD-OBOMPT).
  • To apply TD-OBOMPT to investigate strong-field ionization and high-order harmonic generation in Argon (Ar).

Main Methods:

  • Implementation of time-dependent second-order many-body perturbation theory using optimized orthonormal orbitals.
  • Application to simulate strong-field ionization and high-order harmonic generation in Argon.
  • Benchmarking against ab initio time-dependent complete-active-space self-consistent field (TD-CASSCF), time-dependent optimized coupled-cluster double (TD-OCCD), and time-dependent Hartree-Fock (TDHF) methods.

Main Results:

  • Successful implementation of TD-OBOMPT for larger chemical systems.
  • Accurate simulation of strong-field ionization and high-order harmonic generation in Ar.
  • Exploration of electron correlation's role through benchmarking with other advanced quantum chemical methods.

Conclusions:

  • TD-OBOMPT is a viable and efficient method for studying intense-laser-driven multielectron dynamics in larger systems.
  • The method provides insights into electron correlation effects in atomic processes like ionization and harmonic generation.
  • This work extends the applicability of many-body perturbation theory to more complex quantum phenomena.