DOE OSTI · code-56605
BASIC HARTREE-FOCK PROXY APPLICTION
Abstract
This proxy application simulates the compute load and data-movement of the kernel of the Hartree-Fock method in quantum chemistry. The proxy features a simplified algorithm for computing electron repulsion integrals that is easily offloaded to GPUs.
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FLETCHER, GRAHAMD. 2021-03-21. BASIC HARTREE-FOCK PROXY APPLICTION. https://doi.org/10.11578/dc.20210517.2
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