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Non-iterative Triples for Transcorrelated Coupled Cluster Theory.

Maximilian Mörchen1, Alberto Baiardi1, Michał Lesiuk2

  • 1Department of Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.

Journal of Chemical Theory and Computation
|February 17, 2025
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Summary
This summary is machine-generated.

We implemented a perturbative triples correction for coupled cluster calculations using the transcorrelated Hamiltonian. This method addresses computational bottlenecks by approximating the three-body operator, improving efficiency for electron correlation studies.

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Theoretical Chemistry

Background:

  • Coupled cluster (CC) methods are powerful for describing electron correlation.
  • Transcorrelation offers explicit electron correlation via similarity transformation.
  • The transcorrelated Hamiltonian introduces non-Hermiticity and three-body terms.

Purpose of the Study:

  • To implement a perturbative triples correction for the transcorrelated coupled cluster (TCC) ansatz.
  • To investigate approximations for the three-body operator in TCC.
  • To compare results with existing TCC implementations.

Main Methods:

  • Implementation of perturbative triples correction for TCC.
  • Approximation of the three-body operator using normal ordering.
  • Comparison with a code-generation based TCC implementation up to quadruple excitations.

Main Results:

  • The perturbative triples correction was successfully implemented.
  • Approximating the three-body operator reduces computational cost.
  • Performance was benchmarked against a TCC code up to quadruple excitations.

Conclusions:

  • The perturbative triples correction offers a viable approach for TCC.
  • Approximation strategies are crucial for managing computational scaling.
  • This work provides a foundation for more efficient correlated electronic structure calculations.