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Accelerated coupled cluster calculations with Procrustes orbital interpolation.

Simon Elias Schrader1, Simen Kvaal1

  • 1Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway.

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Summary
This summary is machine-generated.

This study introduces a Gaussian process algorithm to improve initial guesses for coupled cluster amplitudes in quantum chemistry. This method accelerates calculations, achieving chemical accuracy with reduced computational scaling.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry

Background:

  • Coupled cluster (CC) methods are the gold standard for accurate electronic structure calculations.
  • The coupled cluster single-double (CCSD) approximation scales as O(N^6) and requires iterative solutions, limiting computational efficiency.

Purpose of the Study:

  • To develop an algorithm for improved initial guesses of coupled cluster amplitudes.
  • To reduce the computational cost and number of iterations for CCSD calculations.

Main Methods:

  • Utilizing Gaussian processes inspired by eigenvector continuation.
  • Representing the cluster operator as a linear combination of sample cluster operators from previous calculations.
  • Employing these improved guesses to directly compute CCSD energies.

Main Results:

  • The proposed algorithm provides superior initial guesses compared to MP2 and previous geometry guesses.
  • The improved guess significantly reduces the number of iterations required for convergence.
  • Approximate CCSD energies are obtained with O(N^5) scaling, achieving chemical accuracy.

Conclusions:

  • Gaussian process-based initial guesses offer a significant speedup for CCSD calculations.
  • This approach brings accurate coupled cluster energies closer to practical application by reducing computational demands.