The basic matrix library (BML) for quantum chemistry
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 ELLPACKR sparse matrix data types are available, each with different implementations. We show how the secondorder spectral projection (SP2) algorithm used to compute the electronic structure of a molecular system represented with a tightbinding Hamiltonian can be successfully implemented with the aid of this library.
 Authors:

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 Los Alamos National Lab. (LANL), Los Alamos, NM (United States); SUSE Linux GmbH, Nurnberg (Germany)
 Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
 Univ. of Bremen (Germany)
 Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
 Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
 Publication Date:
 Report Number(s):
 LAUR1729481
Journal ID: ISSN 09208542
 Grant/Contract Number:
 AC0500OR22725; 89233218CNA000001
 Type:
 Accepted Manuscript
 Journal Name:
 Journal of Supercomputing
 Additional Journal Information:
 Journal Volume: 74; Journal Issue: 11; Journal ID: ISSN 09208542
 Publisher:
 Springer
 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) (SC22)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 97 MATHEMATICS AND COMPUTING; Computer Science
 OSTI Identifier:
 1470853
 Alternate Identifier(s):
 OSTI ID: 1489947
Bock, Nicolas, Negre, Christian F. A., Mniszewski, Susan M., MohdYusof, Jamaludin, Aradi, Bálint, Fattebert, JeanLuc, OseiKuffuor, Daniel, Germann, Timothy C., and Niklasson, Anders M. N.. The basic matrix library (BML) for quantum chemistry. United States: N. p.,
Web. doi:10.1007/s1122701825330.
Bock, Nicolas, Negre, Christian F. A., Mniszewski, Susan M., MohdYusof, Jamaludin, Aradi, Bálint, Fattebert, JeanLuc, OseiKuffuor, Daniel, Germann, Timothy C., & Niklasson, Anders M. N.. The basic matrix library (BML) for quantum chemistry. United States. doi:10.1007/s1122701825330.
Bock, Nicolas, Negre, Christian F. A., Mniszewski, Susan M., MohdYusof, Jamaludin, Aradi, Bálint, Fattebert, JeanLuc, OseiKuffuor, Daniel, Germann, Timothy C., and Niklasson, Anders M. N.. 2018.
"The basic matrix library (BML) for quantum chemistry". United States.
doi:10.1007/s1122701825330.
@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 MohdYusof, Jamaludin and Aradi, Bálint and Fattebert, JeanLuc and OseiKuffuor, 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 ELLPACKR sparse matrix data types are available, each with different implementations. We show how the secondorder spectral projection (SP2) algorithm used to compute the electronic structure of a molecular system represented with a tightbinding Hamiltonian can be successfully implemented with the aid of this library.},
doi = {10.1007/s1122701825330},
journal = {Journal of Supercomputing},
number = 11,
volume = 74,
place = {United States},
year = {2018},
month = {8}
}
Works referenced in this record:
Selfconsistentcharge densityfunctional tightbinding method for simulations of complex materials properties
journal, September 1998
journal, September 1998
 Elstner, M.; Porezag, D.; Jungnickel, G.
 Physical Review B, Vol. 58, Issue 11, p. 72607268