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Area of Science:

  • Computational Quantum Chemistry
  • Strong-Field Physics
  • Molecular Spectroscopy

Background:

  • Simulating molecular responses to intense laser fields is computationally demanding.
  • Accurate modeling requires handling complex electron-electron interactions and dynamics.
  • Understanding high-harmonic generation (HHG) is key to attosecond science.

Purpose of the Study:

  • To present a robust computational approach for studying diatomic molecules under intense laser pulses.
  • To investigate the impact of electron correlations on high-harmonic generation.
  • To enable full-dimensional simulations using prolate spheroidal coordinates.

Main Methods:

  • Implementation of the time-dependent complete-active-space self-consistent-field (TD-CASSCF) method.
  • Utilized prolate spheroidal coordinates for full-dimensionality.
  • Incorporated gauge-invariant frozen-core approximation, finite-element discrete-variable representation (FEDVR) with Neumann expansion for electron-electron interactions, and exponential time differencing.

Main Results:

  • Successfully applied the TD-CASSCF method to H₂, LiH, and N₂ molecules.
  • Simulated high-harmonic generation spectra.
  • Provided insights into the influence of electron correlations on HHG spectra.

Conclusions:

  • The developed computational approach is effective for studying laser-matter interactions in diatomic molecules.
  • Electron correlations play a significant role in high-harmonic generation.
  • The methodology paves the way for more accurate theoretical investigations in strong-field molecular physics.