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Verena A Neufeld1, Alex J W Thom1

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Full configuration interaction quantum Monte Carlo (FCIQMC) convergence is accelerated by quasi-Newton (QN) propagation, significantly reducing computational cost and improving accuracy for quantum chemistry problems like the chromium dimer.

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Area of Science:

  • Quantum chemistry
  • Computational physics
  • Stochastic methods

Background:

  • Full configuration interaction quantum Monte Carlo (FCIQMC) is a powerful method for obtaining accurate electronic structure.
  • Accelerating the convergence of FCIQMC is crucial for its application to larger systems.
  • Quasi-Newton (QN) methods offer potential for improved propagation schemes.

Purpose of the Study:

  • To investigate the application of quasi-Newton propagation to accelerate FCIQMC convergence.
  • To assess the computational scaling and efficiency of the QN-accelerated FCIQMC method.
  • To demonstrate the accuracy and applicability of the method on challenging quantum chemistry problems.

Main Methods:

  • Implementing quasi-Newton propagation within the FCIQMC framework.
  • Testing the method on the uniform electron gas model system with large Hilbert space sizes.
  • Applying the QN-FCIQMC method to the chromium dimer in an all-electron basis set.

Main Results:

  • The quasi-Newton propagation accelerates FCIQMC convergence by over an order of magnitude.
  • The computational scaling of the optimized propagation is [Formula: see text] with minimal additional cost.
  • Highly accurate full configuration interaction energies were obtained for the chromium dimer.

Conclusions:

  • Quasi-Newton propagation is an effective technique for accelerating FCIQMC convergence.
  • The QN-FCIQMC method offers a computationally efficient route to highly accurate electronic structures.
  • This approach holds promise for tackling complex quantum chemistry problems.