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Title: 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.

Authors:
 [1];  [1]
  1. LANL
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE
Contributing Org.:
Los Alamos National Laboratory (LANL)
OSTI Identifier:
1401964
Report Number(s):
ExaSP2; 005502WKSTN00
C17099
DOE Contract Number:
AC52-06NA25396
Resource Type:
Software
Software Revision:
00
Software Package Number:
005502
Software CPU:
WKSTN
Open Source:
Yes
Open source under the BSD license.
Source Code Available:
Yes
Related Software:
PROGRESS, BML
Country of Publication:
United States

Citation Formats

Negre, Christian, and Mniszewski, Susan M. ExaSP2. Computer software. https://www.osti.gov//servlets/purl/1401964. Vers. 00. USDOE. 8 Sep. 2017. Web.
Negre, Christian, & Mniszewski, Susan M. (2017, September 8). ExaSP2 (Version 00) [Computer software]. https://www.osti.gov//servlets/purl/1401964.
Negre, Christian, and Mniszewski, Susan M. ExaSP2. Computer software. Version 00. September 8, 2017. https://www.osti.gov//servlets/purl/1401964.
@misc{osti_1401964,
title = {ExaSP2, Version 00},
author = {Negre, Christian and Mniszewski, Susan M.},
abstractNote = {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.},
url = {https://www.osti.gov//servlets/purl/1401964},
doi = {},
year = {Fri Sep 08 00:00:00 EDT 2017},
month = {Fri Sep 08 00:00:00 EDT 2017},
note =
}

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