Name
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. |
Year | DOI | Venue |
|---|---|---|
2018 | 10.1007/s11227-018-2533-0 | The Journal of Supercomputing |
Keywords | Field | DocType |
Matrix formats, Matrix–matrix operations, Quantum chemistry packages | Linear algebra,Electronic structure,Matrix (mathematics),Computer science,Matrix function,Parallel computing,Fortran,Data type,Application programming interface,Sparse matrix | Journal |
Volume | Issue | ISSN |
74 | 11 | 0920-8542 |
Citations | PageRank | References |
1 | 0.37 | 3 |
Authors | ||
9 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Nicolas Bock | 1 | 18 | 3.80 |
| Christian F. A. Negre | 2 | 1 | 0.71 |
| Susan M. Mniszewski | 3 | 214 | 26.27 |
| Jamaludin Mohd-Yusof | 4 | 156 | 13.36 |
| Bálint Aradi | 5 | 1 | 1.05 |
| Jean-luc Fattebert | 6 | 46 | 7.89 |
| Daniel Osei-Kuffuor | 7 | 9 | 2.57 |
| Timothy C. Germann | 8 | 1 | 0.37 |
| Anders M. N. Niklasson | 9 | 1 | 1.72 |