DOE OSTI · code-45488
ExaSP2
Abstract
ExaSP2 is a reference implementation of typical linear algebra algorithms and workloads for a quantum molecular dynamics (QMD) electronic structure code. The algorithm is based on a recursive second-order Fermi-Operator expansion method (SP2) and is tailored for density functional based tight-binding calculations of material systems.
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Negre, Christian, Mniszewski, SusanM.. 2017-09-08. ExaSP2. https://doi.org/10.11578/dc.20201001.38
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