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SIAM Journal on Scientific Computing, ISSN 1064-8275, 2014, Volume 36, Issue 5, pp. C568 - C590
Journal Article
Circulation, ISSN 0009-7322, 02/2006, Volume 113, Issue 6, pp. 834 - 841
Journal Article
Computer Physics Communications, ISSN 0010-4655, 06/2018, Volume 227, Issue C, pp. 17 - 26
We present an efficient sparse matrix–vector (SpMV) based method to compute the density matrix from a given Hamiltonian in electronic structure computations.... 
Matrix purification | Kernel polynomial | Density matrix | STATES | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | PURIFICATION | IMPLEMENTATION | SIMULATIONS | PHYSICS | ELECTRONIC-STRUCTURE CALCULATIONS | PHYSICS, MATHEMATICAL | TIGHT-BINDING METHOD | Specific gravity | Analysis | Algorithms | Physics | Computer Science
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 06/2015, Volume 11, Issue 7, pp. 3145 - 3152
In this paper, we present a novel, highly efficient, and massively parallel implementation of the sparse matrix matrix multiplication algorithm inspired by the... 
DENSITY-MATRIX | ELEMENTS | AM1 | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | NDDO APPROXIMATIONS | MNDO | CHEMISTRY, PHYSICAL | OPTIMIZATION | PARAMETERS | MODEL | Quantum Theory | Algorithms | Static Electricity | Molecular Dynamics Simulation
Journal Article