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  3. Time-dependent Relativistic Two-component Equation-of-motion Coupled Cluster For Open-shell Systems: Td-ea/ip-eomcc.
  1. Home
  3. Time-dependent Relativistic Two-component Equation-of-motion Coupled Cluster For Open-shell Systems: Td-ea/ip-eomcc.

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Time-Dependent Relativistic Two-Component Equation-of-Motion Coupled Cluster for Open-Shell Systems: TD-EA/IP-EOMCC.

P D Varuna S Pathirage1, Stephen H Yuwono1, Xiaosong Li2

  • 1Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306-4390, United States.

The Journal of Physical Chemistry. A
|June 18, 2026

View abstract on PubMed

Summary
This summary is machine-generated.

This study introduces a new computational method combining imaginary-time and real-time simulations to accurately calculate linear absorption spectra for open-shell systems using electron attachment (EA) and ionization potential (IP) equation-of-motion coupled-cluster (EOMCC) theory.

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Area of Science:

  • Quantum Chemistry
  • Computational Spectroscopy
  • Relativistic Quantum Mechanics

Background:

  • Calculating linear absorption spectra for open-shell systems is computationally demanding.
  • Existing methods often rely on frequency-domain calculations, which can be limited.
  • Accurate spectral data is crucial for understanding electronic transitions in various chemical species.

Purpose of the Study:

  • To develop and validate a combined imaginary-time/real-time time-dependent approach for linear absorption spectra.
  • To apply this method to electron attachment (EA) and ionization potential (IP) equation-of-motion coupled-cluster (EOMCC) calculations.
  • To evaluate the method's accuracy within the exact two-component relativistic framework.

Main Methods:

  • A novel combined imaginary-time and real-time time-dependent (TD) simulation approach.
  • Utilizing electron attachment (EA) and ionization potential (IP) equation-of-motion coupled-cluster (EOMCC) theory.
  • Employing the exact two-component relativistic framework for calculations.

    • Main Results:

    • The TD-EA/IP-EOMCC method accurately reproduces linear absorption spectra for open-shell atoms and diatomics.
    • Results closely match those from standard frequency-domain TD-EA/IP calculations.
    • The overlap of low-lying states with the Koopmans determinant influences the required simulation time.

    Conclusions:

    • The combined imaginary-time/real-time TD-EA/IP-EOMCC approach is a viable and accurate method for spectral calculations.
    • This method offers a robust alternative for studying open-shell systems.
    • Understanding initial state properties is key for accurate spectral simulations.