Multiple time scales in classical and quantum-classical molecular dynamics

DOI10.1006/JCPH.1998.6142zbMath0933.81060OpenAlexW2053966283MaRDI QIDQ1305946

Sebastian Reich

Publication date: 4 April 2000

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1006/jcph.1998.6142

zbMATH Keywords

Newtonian equationsVerlet methodmultiple time scalesquantum-classical molecular dynamics

Mathematics Subject Classification ID

Biochemistry, molecular biology (92C40) Numerical methods for initial value problems involving ordinary differential equations (65L05) Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55)

Related Items (5)

Multiple time step molecular dynamics simulation for interaction between dislocations and grain boundaries ⋮ A fast mollified impulse method for biomolecular atomistic simulations ⋮ A reversible averaging integrator for multiple time-scale dynamics ⋮ Time-parallel multiscale/multiphysics framework ⋮ Smoothed Langevin dynamics of highly oscillatory systems

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