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

DOI10.1007/s00466-018-1594-5zbMath1468.74073OpenAlexW2811393208WikidataQ113327237 ScholiaQ113327237MaRDI QIDQ670347

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

interatomic potentialfree oscillationcarbon nanotubepartitioned Runge-Kutta-Nystroem methodsymplectic-momentum integrator

Mathematics Subject Classification ID

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

Uses Software

• RODAS

Cites Work

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• A coupled mechanical-charge/dipole molecular dynamics finite element method, with multi-scale applications to the design of graphene nano-devices
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• Geometric Numerical Integration
• Numerical Methods for Ordinary Differential Equations