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)

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Cites Work

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• Homogenization of Hamiltonian systems with a strong constraining potential
• RATTLE: A velocity version of the SHAKE algorithm for molecular dynamics calculations
• Modified potential energy functions for constrained molecular dynamics
• Dangers of multiple time step methods
• Symplectic numerical integrators in constrained Hamiltonian systems
• Homogenization in time of singularly perturbed mechanical systems
• Realization of holonomic constraints and freezing of high frequency degrees of freedom in the light of classical perturbation theory. II
• Smoothed dynamics of highly oscillatory Hamiltonian systems
• A modular molecular dynamics / quantum dynamics program for non-adiabatic proton transfers in solution
• Motion under a strong constraining force
• On the Singular Limit of the Quantum-Classical Molecular Dynamics Model
• The Midpoint Scheme and Variants for Hamiltonian Systems: Advantages and Pitfalls