Using finite element codes as a numerical platform to run molecular dynamics simulations

DOI10.1007/S00466-018-1594-5MaRDI QIDQ670347zbMATHOpenAlexWikidataFDO

Authors J. Wackerfuß, Florian Niederhöfer

Publication date 18 March 2019

Published in Computational Mechanics (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1007/s00466-018-1594-5

zbMATH Keywords

carbon nanotubeinteratomic potentialfree oscillationpartitioned Runge-Kutta-Nystroem methodsymplectic-momentum integrator

Mathematics Subject Classification ID

Molecular, statistical, and kinetic theories in solid mechanics (74A25) Vibrations in dynamical problems in solid mechanics (74H45) Micromechanics of solids (74M25) Finite element methods applied to problems in solid mechanics (74S05)

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Cites work

• scientific article; zbMATH DE number 46777 (Why is no real title available?)
• scientific article; zbMATH DE number 940566 (Why is no real title available?)
• A coupled mechanical-charge/dipole molecular dynamics finite element method, with multi-scale applications to the design of graphene nano-devices
• Geometric Numerical Integration
• Molecular mechanics in the context of the finite element method
• Numerical Methods for Ordinary Differential Equations
• Solving Ordinary Differential Equations I
• The atomic-scale finite element method

Cited in

(1)

• Molecular mechanics in the context of the finite element method

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