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Improved Fast Randomized Iteration Approach to Full Configuration Interaction.

Samuel M Greene1, Robert J Webber2, Jonathan Weare2

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We improved the fast randomized iteration method for full configuration interaction (FCI-FRI) with three modifications. These enhancements reduce errors and computational costs, enabling applications to larger chemical systems in quantum chemistry.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Electronic Structure Theory

Background:

  • Full Configuration Interaction (FCI) provides exact solutions but is computationally expensive.
  • Stochastic methods like FCI-FRI offer approximations to FCI.
  • Improving the efficiency and accuracy of stochastic FCI methods is crucial for larger systems.

Purpose of the Study:

  • To introduce and evaluate three modifications to the fast randomized iteration method for FCI (FCI-FRI).
  • To assess the impact of these modifications on the performance for Ne, H2O, and N2 molecules.
  • To explore strategies for enhancing stochastic quantum chemistry methods.

Main Methods:

  • Implementation of the initiator approximation for FCI-FRI.
  • Application of a semistochastic extension to FCI-FRI.
  • Development of a novel approach for sampling excitations within FCI-FRI.
  • Performance evaluation on Ne, H2O, and N2.

Main Results:

  • The initiator approximation significantly reduces statistical error, especially with limited samples.
  • The semistochastic extension showed mixed results in statistical efficiency.
  • The new excitation sampling method consistently improved efficiency and reduced computational cost.
  • The modifications enable the application of FCI-FRI to larger chemical systems.

Conclusions:

  • The presented modifications enhance the performance of FCI-FRI.
  • The initiator approximation and new excitation sampling are particularly promising.
  • These advancements contribute to the broader development of efficient stochastic quantum chemistry methods.