Fast solvers for charge distribution models on shared memory platforms

DOI10.1137/18M1224684MaRDI QIDQ5216787zbMATH OpenOpenAlexFDO

Authors Kurt A. O'Hearn, Abdullah Alperen, Hasan Metin Aktulga

Publication date 20 February 2020

Published in SIAM Journal on Scientific Computing (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1137/18m1224684

zbMATH Keywords

charge distribution modelsincomplete LUKrylov subspace solversmolecular dynamicspolarizable force fieldspreconditioning methodsreactive force fieldssparse approximate inverse

Mathematics Subject Classification ID

Preconditioners for iterative methods (65F08) Iterative numerical methods for linear systems (65F10) Computational methods for sparse matrices (65F50)

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Cites work

• A comparative study of sparse approximate inverse preconditioners
• A Parallel Multistage ILU Factorization Based on a Hierarchical Graph Decomposition
• A Sparse Approximate Inverse Preconditioner for Nonsymmetric Linear Systems
• Fast parallel algorithms for short-range molecular dynamics
• Fine-grained parallel incomplete LU factorization
• Fluctuating charge force fields: recent developments and applications from small molecules to macromolecular biological systems
• GMRES: A Generalized Minimal Residual Algorithm for Solving Nonsymmetric Linear Systems
• scientific article; zbMATH DE number 1953444 (Why is no real title available?)
• ILUT: A dual threshold incomplete LU factorization
• Parallel Preconditioning with Sparse Approximate Inverses
• Reactive molecular dynamics: numerical methods and algorithmic techniques
• Renumbering strategies based on multilevel techniques combined with ILU decompositions

Cited in

(1)

• Reactive molecular dynamics: numerical methods and algorithmic techniques

Describes a project that uses

Uses Software

• ILUT
• sPuReMD
• PuReMD
• ReaxFF

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