Presented By: Michigan Institute for Computational Discovery and Engineering
MICDE Ph.D. Student Seminar: Khoi Dang
Khoi Dang, PhD candidate in Chemistry and Scientific Computing
Topic: Parallel Heat-bath Configuration Interaction
The heat-bath configuration interaction (HBCI) method is a deterministic wave function method that approaches the full CI limit at greatly reduced cost. HBCI consists of two parts: the generation of a variational wave function, followed by a perturbative correction. This work introduces a parallel implementation that is highly scalable and overcomes the memory bottleneck of perturbation theory. The implementation demonstrates 83% parallel efficiency for the perturbative step on 32 nodes.
The heat-bath configuration interaction (HBCI) method is a deterministic wave function method that approaches the full CI limit at greatly reduced cost. HBCI consists of two parts: the generation of a variational wave function, followed by a perturbative correction. This work introduces a parallel implementation that is highly scalable and overcomes the memory bottleneck of perturbation theory. The implementation demonstrates 83% parallel efficiency for the perturbative step on 32 nodes.
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ZoomNovember 17, 2022 (Thursday) 4:00pm
Meeting ID: 93169592676
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