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)
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