Numerical integrators for quantum-classical molecular dynamics

DOI10.1007/978-3-642-58360-5_22MaRDI QIDQ2712884zbMATH OpenFDO

Authors Peter Nettesheim, Christof Schütte

Publication date 6 May 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_22

zbMATH Keywords

canonical HamiltonianKrylov iteration techniquesPICKABACK algorithm

Mathematics Subject Classification ID

Hamilton's equations (70H05) Software, source code, etc. for problems pertaining to quantum theory (81-04) Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55)

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(11)

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• Approximation properties and limits of the quantum-classical molecular dynamics model
• Symplectic multiple-time-stepping integrators for quantum-classical molecular dynamics
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• Computing Expectation Values for Molecular Quantum Dynamics
• Integration schemes for molecular dynamics and related applications
• Quantum dynamics with the parallel transport gauge
• Preserving geometric properties of the exponential matrix by block Krylov subspace methods

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