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Title: The basic matrix library (BML) for quantum chemistry

Abstract

The basic matrix library package (BML) provides a common application programming interface (API) for linear algebra and matrix functions in C and Fortran for quantum chemistry codes. The BML API is matrix format independent. Currently the dense, compressed sparse row, and ELLPACK-R sparse matrix data types are available, each with different implementations. We show how the second-order spectral projection (SP2) algorithm used to compute the electronic structure of a molecular system represented with a tight-binding Hamiltonian can be successfully implemented with the aid of this library.

Authors:
 [1]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [2];  [3];  [4];  [5];  [2]; ORCiD logo [2]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States); SUSE Linux GmbH, Nurnberg (Germany)
  2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  3. Univ. of Bremen (Germany)
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  5. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1470853
Alternate Identifier(s):
OSTI ID: 1489947
Report Number(s):
LA-UR-17-29481
Journal ID: ISSN 0920-8542
Grant/Contract Number:  
AC05-00OR22725; 89233218CNA000001
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Supercomputing
Additional Journal Information:
Journal Volume: 74; Journal Issue: 11; Journal ID: ISSN 0920-8542
Publisher:
Springer
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICS AND COMPUTING; Computer Science

Citation Formats

Bock, Nicolas, Negre, Christian F. A., Mniszewski, Susan M., Mohd-Yusof, Jamaludin, Aradi, Bálint, Fattebert, Jean-Luc, Osei-Kuffuor, Daniel, Germann, Timothy C., and Niklasson, Anders M. N. The basic matrix library (BML) for quantum chemistry. United States: N. p., 2018. Web. doi:10.1007/s11227-018-2533-0.
Bock, Nicolas, Negre, Christian F. A., Mniszewski, Susan M., Mohd-Yusof, Jamaludin, Aradi, Bálint, Fattebert, Jean-Luc, Osei-Kuffuor, Daniel, Germann, Timothy C., & Niklasson, Anders M. N. The basic matrix library (BML) for quantum chemistry. United States. doi:10.1007/s11227-018-2533-0.
Bock, Nicolas, Negre, Christian F. A., Mniszewski, Susan M., Mohd-Yusof, Jamaludin, Aradi, Bálint, Fattebert, Jean-Luc, Osei-Kuffuor, Daniel, Germann, Timothy C., and Niklasson, Anders M. N. Fri . "The basic matrix library (BML) for quantum chemistry". United States. doi:10.1007/s11227-018-2533-0.
@article{osti_1470853,
title = {The basic matrix library (BML) for quantum chemistry},
author = {Bock, Nicolas and Negre, Christian F. A. and Mniszewski, Susan M. and Mohd-Yusof, Jamaludin and Aradi, Bálint and Fattebert, Jean-Luc and Osei-Kuffuor, Daniel and Germann, Timothy C. and Niklasson, Anders M. N.},
abstractNote = {The basic matrix library package (BML) provides a common application programming interface (API) for linear algebra and matrix functions in C and Fortran for quantum chemistry codes. The BML API is matrix format independent. Currently the dense, compressed sparse row, and ELLPACK-R sparse matrix data types are available, each with different implementations. We show how the second-order spectral projection (SP2) algorithm used to compute the electronic structure of a molecular system represented with a tight-binding Hamiltonian can be successfully implemented with the aid of this library.},
doi = {10.1007/s11227-018-2533-0},
journal = {Journal of Supercomputing},
issn = {0920-8542},
number = 11,
volume = 74,
place = {United States},
year = {2018},
month = {8}
}

Journal Article:
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Works referenced in this record:

Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties
journal, September 1998

  • Elstner, M.; Porezag, D.; Jungnickel, G.
  • Physical Review B, Vol. 58, Issue 11, p. 7260-7268
  • DOI: 10.1103/PhysRevB.58.7260