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Related Experiment Video

Updated: Sep 29, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Molecular Auger decay rates from complex-variable coupled-cluster theory.

Florian Matz1, Thomas-C Jagau1

  • 1Division of Quantum Chemistry and Physical Chemistry, KU Leuven, Celestijnenlaan 200F, 3001 Leuven, Belgium.

The Journal of Chemical Physics
|March 23, 2022
PubMed
Summary
This summary is machine-generated.

This study introduces a new computational method to calculate Auger decay rates for core-vacant states using complex-scaled coupled-cluster theory. This approach accurately describes electronic resonances without explicitly modeling Auger electrons.

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Area of Science:

  • Quantum Chemistry
  • Theoretical Chemistry
  • Atomic and Molecular Physics

Background:

  • Auger electron emission is a primary relaxation pathway for core-vacant states in light molecules.
  • Standard quantum-chemical methods struggle with electronic resonances due to coupling to the ionization continuum, often neglecting Auger decay.
  • Accurate computation of Auger decay is crucial for understanding molecular electronic structure and dynamics.

Purpose of the Study:

  • To develop and present a novel computational approach for calculating Auger decay rates of core-vacant states.
  • To demonstrate the capability of complex-scaled coupled-cluster methods in handling electronic resonances and continuum coupling.
  • To introduce methods for determining partial decay widths and Auger branching ratios.

Main Methods:

  • Utilized coupled-cluster (CC) and equation-of-motion coupled-cluster (EOM-CC) wave functions.
  • Employed complex scaling of the Hamiltonian or complex-scaled basis functions to treat continuum coupling.
  • Applied energy decomposition analysis to understand the role of complex scaling.

Main Results:

  • The complex-scaled CC and EOM-CC methods accurately compute Auger decay rates for core-ionized states.
  • Energy decomposition analysis confirmed that complex scaling effectively describes coupling to the ionization continuum.
  • Demonstrated the calculation of partial decay widths and Auger branching ratios using complex-scaled CC wave functions.

Conclusions:

  • The presented complex-scaled coupled-cluster approach provides an accurate and robust method for studying Auger decay processes.
  • This method overcomes limitations of standard quantum-chemical treatments for electronic resonances.
  • The developed techniques offer valuable tools for theoretical investigations of molecular relaxation dynamics.