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Reduced-cost sparsity-exploiting algorithm for solving coupled-cluster equations.

Jiri Brabec1, Chao Yang1, Evgeny Epifanovsky2,3

  • 1Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California, 94720.

Journal of Computational Chemistry
|January 26, 2016
PubMed
Summary
This summary is machine-generated.

This study introduces a computational chemistry algorithm that sparsifies coupled-cluster (CC) calculations. The method significantly reduces computational cost by zeroing out most amplitude correction elements without impacting convergence.

Keywords:
coupled-cluster methodsquasi-Newtonsolverssparse correctionsparsity

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Coupled-cluster (CC) calculations are essential for accurate electronic structure but are computationally intensive.
  • Reducing the computational cost of CC methods is crucial for broader applicability.

Purpose of the Study:

  • To develop and theoretically justify an algorithm for reducing computational work in CC calculations.
  • To investigate the impact of sparsifying amplitude corrections on CC convergence.

Main Methods:

  • An algorithm for sparsifying the amplitude correction within the CC amplitude update procedure.
  • Theoretical justification based on the convergence theory of inexact Newton iterations.
  • Numerical demonstration using the coupled-cluster with doubles (CCD) equations.

Main Results:

  • The proposed sparsification algorithm reduces computational work by setting approximately 90% of nonzero elements to zero.
  • This significant sparsification has minimal impact on the convergence of inexact Newton iterations.
  • The theoretical framework supports the observed convergence behavior.

Conclusions:

  • Sparsifying amplitude corrections is an effective strategy for accelerating CC calculations.
  • The developed algorithm offers a computationally efficient approach to quantum chemistry.
  • This method holds promise for enabling larger and more complex molecular systems to be studied with CC theory.