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

DOI10.11650/TWJM/1500405871MaRDI QIDQ987873zbMATH OpenOpenAlexFDO

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

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)

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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

Describes a project that uses

Uses Software

• CIRR

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