| Title | Sparse Matrix Algebra for Quantum Modeling of Large Systems |
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| Authors | E.H. Rubensson, E. Rudberg and P. Sałek |
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| Citation | Lecture Notes in Computer Science, 4699, 90-99 (2007) |
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| Doi: | 10.1007/978-3-540-75755-9_11 |
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| Year | 2007 |
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| Field | Molecular electronics and photonics |
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| Section | Large system methods |
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| Sub-section | Theoretical methods |
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| Keywords | density matrix purification, sparse matrices, SCF |
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| Abstract | Matrices appearing in Hartree-Fock or density functional theory coming
from discretization with help of atom-centered local basis sets become
sparse when the separation between atoms exceeds some system-dependent
threshold value. Efficient implementation of sparse matrix algebra is
therefore essential in large-scale quantum calculations. We describe
a unique combination of algorithms and data representation that provides high performance and strict error control in blocked sparse
matrix algebra. This has applications to matrix-matrix multiplication,
the Trace-Correcting Purification algorithm and the entire
self-consistent field calculation. |
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