A Parallel Multiscale Simulation Toolbox for Coupling Molecular Dynamics and Finite Elements

DOI10.1007/978-3-319-00786-1_14zbMath1321.82005OpenAlexW2135239400MaRDI QIDQ2950234

Dorian Krause, Konstantin Fackeldey, Rolf H. Krause

Publication date: 8 October 2015

Published in: Singular Phenomena and Scaling in Mathematical Models (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/978-3-319-00786-1_14

Mathematics Subject Classification ID

Finite element, Rayleigh-Ritz and Galerkin methods for initial value and initial-boundary value problems involving PDEs (65M60)

Related Items (2)

A Parallel Approach to the Variational Transfer of Discrete Fields between Arbitrarily Distributed Unstructured Finite Element Meshes ⋮ MACI

Uses Software

• UMFPACK
• NAMD
• PETSc
• Trilinos
• UG
• SWIG
• LAMMPS
• DESMOND
• PUMA

Cites Work

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• A bridging domain method for coupling continua with molecular dynamics
• Fast parallel algorithms for short-range molecular dynamics
• Coupling of atomistic and continuum simulations using a bridging scale decomposition.
• A parallel multilevel partition of unity method for elliptic partial differential equations
• Coupling Molecular Dynamics and Continua with Weak Constraints
• Multiscale simulation using Generalized Interpolation Material Point (GIMP) method and Molecular Dynamics (MD)
• Numerical validation of a constraints-based multiscale simulation method for solids
• An overview of the Trilinos project
• Multiscale coupling in function space-weak coupling between molecular dynamics and continuum mechanics
• Algorithm 832
• UG -- a flexible software toolbox for solving partial differential equations

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