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DOE OSTI · 1470853

The basic matrix library (BML) for quantum chemistry

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.
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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.

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97 MATHEMATICS AND COMPUTINGComputer Sciencematrix formatsmatrix-matrix operationsquantum chemistry packages

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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.. 2018-08-17. The basic matrix library (BML) for quantum chemistry. https://doi.org/10.1007/s11227-018-2533-0

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