A parallel eigensolver using contour integration for generalized eigenvalue problems in molecular simulation

DOI10.11650/TWJM/1500405871zbMATH Open1198.65074OpenAlexW4236982152MaRDI QIDQ987873FDOQ987873

Authors: Tetsuya Sakurai, Hiroto Tadano, Tsutomu Ikegami, Umpei Nagashima 

Publication date: 2 September 2010

Published in: Taiwanese Journal of Mathematics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.11650/twjm/1500405871

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zbMATH Keywords

numerical exampleseigenvectorsparallel implementationRayleigh-Ritz procedureparallel performanceeigenpairsbiochemistry applicationcontour intregrationinterior eigenvalue problemsmolecular orbital computation

Mathematics Subject Classification ID

Parallel numerical computation (65Y05) Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Cited In (3)

• Quantum algorithms for the generalized eigenvalue problem
• A method for profiling the distribution of eigenvalues using the AS method
• A fast band-Krylov eigensolver for macromolecular functional motion simulation on multicore architectures and graphics processors

Uses Software

• CIRR

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