Reactive Molecular Dynamics: Numerical Methods and Algorithmic Techniques

DOI10.1137/100808599zbMath1387.65128OpenAlexW2071784495MaRDI QIDQ2882806

Adri C. T. van Duin, Sagar A. Pandit, H. M. Aktulga, Ananth Grama

Publication date: 7 May 2012

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

Full work available at URL: https://docs.lib.purdue.edu/prism/22

zbMATH Keywords

Krylov subspace solversReaxFFbond order potentialcharge equilibrationILUT-based preconditionerreactive classical molecular dynamics

Mathematics Subject Classification ID

Computational methods for sparse matrices (65F50) Iterative numerical methods for linear systems (65F10) Molecular physics (81V55) (n)-body problems (70F10) Numerical methods for Hamiltonian systems including symplectic integrators (65P10) Preconditioners for iterative methods (65F08)

Related Items (3)

PuReMD-GPU: A reactive molecular dynamics simulation package for GPUs ⋮ Fast Solvers for Charge Distribution Models on Shared Memory Platforms ⋮ sPuReMD

Uses Software

• Gromacs
• LAMMPS

This page was built for publication: Reactive Molecular Dynamics: Numerical Methods and Algorithmic Techniques