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Updated: Aug 15, 2025

Pool-Boiling Heat-Transfer Enhancement on Cylindrical Surfaces with Hybrid Wettable Patterns
Published on: April 10, 2017
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.
Abstract:
Heat-bath configuration interaction (HCI) is a deterministic method that approaches the full CI limit at greatly reduced computational cost. In this work, computational improvements to the HCI algorithm are introduced targeting speed, parallel efficiency, and memory requirements. The new implementation introduces a hash function to distribute determinants and takes advantage of MPI and OpenMP for parallelism allowing for a (22e,168o) active space to be studied, which explicitly includes 2.39 × 107 variational determinants and 8.95 × 1010 perturbative determinants. Benchmarks show up to 86% parallel efficiency of the perturbative step on 32 nodes (4096 cores) and a total efficiency of 74%. The new HCI implementation is benchmarked for accuracy against prior results and applied to study the triplet-quintet gap in the challenging [FeO(NH3)5]2+ complex.
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