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Time-dependent restricted-active-space self-consistent-field singles method for many-electron dynamics.

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Atomic and Molecular Dynamics

Background:

  • Accurate simulation of time-dependent (TD) many-electron dynamics is crucial for understanding atomic and molecular processes.
  • Existing methods like Multi-configurational TD Hartree-Fock (MCTDHF) and TD Configuration Interaction Singles (TDCIS) have limitations in accuracy and scalability.

Purpose of the Study:

  • To introduce and validate the novel TD-RASSCF-S method for TD many-electron dynamics.
  • To demonstrate the method's improved accuracy and applicability for complex systems.

Main Methods:

  • Developed the TD-RASSCF-S method by combining SCF concepts from MCTDHF and the RAS scheme from TDCIS.
  • Proved convergence properties for closed-shell systems using a limited number of spatial orbitals (Ne/2 + 1 ⩽ M ⩽ Ne).
  • Applied the method to calculate high-order harmonic generation spectra for 1D models of He, Be, and C atoms.

Main Results:

  • The TD-RASSCF-S wave function with M=Ne orbitals is more accurate than TDCIS, based on the TD variational principle.
  • Calculations of high-order harmonic generation spectra demonstrated the accuracy of TD-RASSCF-S.
  • Analysis of electron density and orbitals provided insights into electronic dynamics.

Conclusions:

  • The TD-RASSCF-S method is a highly accurate and numerically tractable approach for TD many-electron dynamics.
  • It extends the capability for simulating larger systems beyond MCTDHF.
  • The method shows promise for investigating complex quantum phenomena in atoms and molecules.