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Improving Aufbau Suppressed Coupled Cluster through Perturbative Analysis.

Harrison Tuckman1, Ziheng Ma1, Eric Neuscamman1,2

  • 1Department of Chemistry, University of California, Berkeley, California 94720, United States.

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|April 10, 2025
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Summary

We enhanced Aufbau suppressed coupled cluster theory for accurate excited state calculations. This method improves accuracy for various excitations while maintaining computational efficiency, outperforming existing methods for charge transfer states.

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Area of Science:

  • Quantum Chemistry
  • Computational Spectroscopy
  • Electronic Excited States

Background:

  • Accurate calculation of electronic excited states is crucial for understanding photophysical and photochemical processes.
  • Existing methods like equation-of-motion coupled cluster theory face challenges in accuracy and computational cost for certain excitation types.
  • Aufbau suppressed coupled cluster (ASCC) theory offers a promising framework but requires further refinement for excited states.

Purpose of the Study:

  • To improve the accuracy of Aufbau suppressed coupled cluster theory for various types of electronic excitations.
  • To maintain the computational efficiency of the leading-order terms compared to ground-state coupled cluster methods.
  • To achieve high accuracy for charge transfer excitations, outperforming established methods.

Main Methods:

  • Perturbative analysis to guide the improvement of ASCC theory.
  • Development of a spin-adapted and more efficient implementation of ASCC.
  • Systematic identification and prioritization of amplitudes for excited state calculations.
  • Partial linearization of the theory to mitigate side effects of Aufbau suppression.

Main Results:

  • Achieved high accuracy for simple single excitations, multiconfigurational single excitations, and charge transfer excitations.
  • Maintained the computational cost of leading-order terms comparable to ground-state coupled cluster.
  • Demonstrated a mean unsigned error for charge transfer states that is 0.25 eV lower than equation-of-motion coupled cluster theory.
  • Identified key differences in amplitude prioritization between excited-state and ground-state ASCC theory.

Conclusions:

  • The enhanced ASCC theory provides a computationally efficient and highly accurate method for calculating electronic excited states.
  • The developed approach offers a significant improvement for charge transfer excitations compared to existing state-of-the-art methods.
  • The findings highlight the importance of amplitude prioritization and partial linearization for accurate excited-state calculations in ASCC theory.