Long time step MD simulations using split integration symplectic method

DOI10.1007/978-3-642-58360-5_18MaRDI QIDQ2712877zbMATH OpenFDO

Authors Dušanka Janežič, Franci Merzel

Publication date 21 August 2001

Published in Lecture Notes in Computational Science and Engineering (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1007/978-3-642-58360-5_18

zbMATH Keywords

high frequency motionsmolecular dynamics simulationssecond-order generalized leapfrog schemesplit integration symplectic method

Mathematics Subject Classification ID

Software, source code, etc. for problems pertaining to quantum theory (81-04) Computational methods for problems pertaining to quantum theory (81-08) Geometry and quantization, symplectic methods (81S10) Molecular physics (81V55)

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• Efficient molecular dynamics using geodesic integration and solvent-solute splitting
• Multiple time step molecular dynamics simulation for interaction between dislocations and grain boundaries
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