ExaSP2

Software · Fri Sep 08 00:00:00 EDT 2017

DOI:https://doi.org/10.11578/dc.20201001.38· OSTI ID:1401964 · Code ID:45488

Negre, Christian ^[1]; Mniszewski, Susan M. ^[1]

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1. LANL

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.

• Short Name / Acronym: ExaSP2
• Project Type: Open Source, Publicly Available Repository
• Site Accession Number: C17099; 7720
• Software Type: Scientific
• License(s): Other
• Programming Language(s): C
• Research Organization: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
• Sponsoring Organization: USDOE

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  Primary Award/Contract Number:

  AC52-06NA25396
• DOE Contract Number: AC52-06NA25396
• Code ID: 45488
• OSTI ID: 1401964
• Country of Origin: United States