Fast Solvers for Charge Distribution Models on Shared Memory Platforms

DOI10.1137/18M1224684zbMath1431.65026OpenAlexW3007010969MaRDI QIDQ5216787

Abdullah Alperen, Kurt A. O'Hearn, H. M. 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

molecular dynamicssparse approximate inverseKrylov subspace solversincomplete LUpreconditioning methodscharge distribution modelspolarizable force fieldsreactive force fields

Mathematics Subject Classification ID

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

Uses Software

• ILUT
• sPuReMD
• PuReMD
• ReaxFF

Cites Work

• A comparative study of sparse approximate inverse preconditioners
• Fast parallel algorithms for short-range molecular dynamics
• Renumbering strategies based on multilevel techniques combined with ILU decompositions
• Reactive Molecular Dynamics: Numerical Methods and Algorithmic Techniques
• GMRES: A Generalized Minimal Residual Algorithm for Solving Nonsymmetric Linear Systems
• Parallel Preconditioning with Sparse Approximate Inverses
• A Sparse Approximate Inverse Preconditioner for Nonsymmetric Linear Systems
• ILUT: A dual threshold incomplete LU factorization
• Fine-Grained Parallel Incomplete LU Factorization
• A Parallel Multistage ILU Factorization Based on a Hierarchical Graph Decomposition
• Fluctuating charge force fields: recent developments and applications from small molecules to macromolecular biological systems
• Unnamed Item

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