A general parallel sparse-blocked matrix multiply for linear scaling SCF theory
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Publication:1578127
DOI10.1016/S0010-4655(00)00074-6zbMath1003.81582MaRDI QIDQ1578127
Publication date: 23 January 2003
Published in: Computer Physics Communications (Search for Journal in Brave)
overlap computation and communicationRHF/3-21G estane globulesRHF/6-31G\(^{**}\) water clustersself-consistent-field (SCF) theorysimplified density matrix minimization
Computational methods for problems pertaining to quantum theory (81-08) Atomic physics (81V45) Molecular physics (81V55)
Related Items (8)
Sparse approximate matrix-matrix multiplication for density matrix purification with error control ⋮ Solvers for $\mathcal{O} (N)$ Electronic Structure in the Strong Scaling Limit ⋮ Linear-scaling density-functional theory with tens of thousands of atoms: expanding the scope and scale of calculations with ONETEP ⋮ Massively parallel sparse matrix function calculations with NTPoly ⋮ Parallel sparse matrix multiplication for linear scaling electronic structure calculations ⋮ Stabilized and block approximate inverse preconditioners for problems in solid and structural mechanics ⋮ Reducing Communication Costs for Sparse Matrix Multiplication within Algebraic Multigrid ⋮ Preconditioning techniques for large linear systems: A survey
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