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F D Vila¹, J J Kas¹, J J Rehr¹

¹Department of Physics, University of Washington, Seattle, Washington 98195, United States.

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|June 5, 2025

Summary

This summary is machine-generated.

This study enhances the real-time equation-of-motion coupled cluster (RT-EOM-CC) method by incorporating triple excitations. This advancement improves the accuracy of predicting photoelectron spectra for molecules like water.

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Area of Science:

Quantum Chemistry
Computational Spectroscopy
Molecular Physics

Background:

The real-time equation-of-motion coupled cluster (RT-EOM-CC) method accurately predicts photoelectron spectral functions.
Previous implementations included single and double excitations, with limitations for certain molecular systems.

Purpose of the Study:

To extend the RT-EOM-CC method to include full triple excitations.
To improve computational efficiency through an advanced time-integrator with a variable time step and improved solver.
To validate the enhanced method by computing the photoelectron spectra of the water molecule.

Main Methods:

Implementation of full triple excitations within the RT-EOM-CC framework.
Development of an efficient time-integrator featuring a variable time step and an improved recursive equation solver.
Application of the enhanced RT-EOM-CC method to calculate core and inner valence photoelectron spectra of water.

Main Results:

The new RT-EOM-CC method with triple excitations (RT-EOM-CCSDT) shows excellent agreement with full configuration interaction results for the water molecule in a reduced active space.
In a full active space, the inclusion of triple excitations successfully resolves discrepancies observed at the RT-EOM-CCSD level for water's photoelectron spectra.
The computational efficiency is enhanced by the optimized time-integrator.

Conclusions:

The inclusion of triple excitations in RT-EOM-CC significantly improves the accuracy of photoelectron spectral predictions, particularly for core and inner valence regions.
The developed efficient time-integrator makes the computationally demanding triple excitations more feasible.
This enhanced method provides a more accurate theoretical tool for studying molecular electronic structures and dynamics through photoelectron spectroscopy.