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Advances in Parallel Heat Bath Configuration Interaction.

Duy-Khoi Dang1, Joshua A Kammeraad1, Paul M Zimmerman1

  • 1Department of Chemistry, University of Michigan 930 North University Avenue Ann Arbor, Michigan 48109, United States.

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Summary

This study enhances the Heat-bath Configuration Interaction (HCI) method for faster, more efficient quantum chemistry calculations. The improved algorithm accurately studies complex molecules like [FeO(NH3)5]2+.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • High-Performance Computing

Background:

  • Heat-bath Configuration Interaction (HCI) offers a computationally efficient route to the full Configuration Interaction (CI) limit.
  • Existing HCI implementations face limitations in speed, parallel efficiency, and memory usage for large active spaces.

Purpose of the Study:

  • To introduce significant computational improvements to the HCI algorithm.
  • To enhance the speed, parallel efficiency, and memory management of HCI calculations.
  • To enable the study of larger and more complex molecular systems.

Main Methods:

  • A novel hash function for determinant distribution.
  • Leveraging Message Passing Interface (MPI) and OpenMP for enhanced parallelism.
  • Application to a (22e,168o) active space, involving billions of determinants.

Main Results:

  • Achieved up to 86% parallel efficiency in the perturbative step on 32 nodes (4096 cores).
  • Demonstrated a total computational efficiency of 74%.
  • Successfully applied the enhanced HCI to calculate the triplet-quintet gap in [FeO(NH3)5]2+.

Conclusions:

  • The improved HCI implementation significantly boosts computational performance and scalability.
  • The method is accurate and capable of handling challenging chemical systems.
  • This advancement opens possibilities for studying larger, more complex electronic structure problems.