Symplectic multiple-time-stepping integrators for quantum-classical molecular dynamics

DOI10.1007/978-3-642-58360-5_23MaRDI QIDQ2712885zbMATH OpenFDO

Authors Peter Nettesheim, Sebastian Reich

Publication date 16 October 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_23

zbMATH Keywords

long-term simulationsPICKABACKquantum-classical molecular dynamics

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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Cited in

(11)

• Multiple time scales in classical and quantum-classical molecular dynamics
• A parallelizable energy-preserving integrator MB4 and its application to quantum-mechanical wavepacket dynamics
• Higher-order symplectic integration techniques for molecular dynamics problems
• Long time step MD simulations using split integration symplectic method
• Numerical integrators for quantum-classical molecular dynamics
• A bunch of time integrators for quantum/classical molecular dynamics
• Symplectic multiple time step integration of Hamiltonian dynamical systems
• A new investigation of the extended Krylov subspace method for matrix function evaluations
• Observable Error Bounds of the Time-Splitting Scheme for Quantum-Classical Molecular Dynamics
• A reversible averaging integrator for multiple time-scale dynamics
• Dissipative terms and local time-stepping improvements in a spatial high order discontinuous Galerkin scheme for the time-domain Maxwell's equations

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