A parallel full-CI algorithm

DOI10.1016/S0010-4655(99)00542-1MaRDI QIDQ1578211zbMATH OpenFDO

Authors Roberto Ansaloni, Gian Luigi Bendazzoli, Stefano Evangelisti, Elda Rossi

Publication date 2000

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/S0010-4655(99)00542-1

zbMATH Keywords

Ab initioFull-CIInput-OutputMatrix diagonalizationParallel Computing in ChemicalPhysics.Parallelism

Mathematics Subject Classification ID

Applications to the sciences (65Z05) Software, source code, etc. for problems pertaining to quantum theory (81-04)

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(10)

• Monte Carlo configuration interaction
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• A parallel algorithm for generating molecular integrals over MO basis sets
• Quantum mechanical calculations to chemical accuracy
• scientific article; zbMATH DE number 1984047 (Why is no real title available?)
• Computational Methods in Chemistry and Molecular Biology
• Efficient update of determinants for many-electron wave function overlaps
• Paradeisos: a perfect hashing algorithm for many-body eigenvalue problems
• An single program multiple data strategy for calculation of anharmonic vibrations

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