Approximation properties and limits of the quantum-classical molecular dynamics model

DOI10.1007/978-3-642-58360-5_21MaRDI QIDQ2712882zbMATH OpenFDO

Authors Christof Schütte, Folkmar Bornemann

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_21

zbMATH Keywords

including quantum effects for simulationslarger moleculesmixed quantum-classical modelsnonadiabatic excitationtime-dependent Born-Oppenheimer approximation

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) Semiclassical techniques, including WKB and Maslov methods applied to problems in quantum theory (81Q20) Molecular physics (81V55)

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Cited in

(12)

• Multiple time scales in classical and quantum-classical molecular dynamics
• Canonical quantum observables for molecular systems approximated by ab initio molecular dynamics
• Numerical integrators for quantum-classical molecular dynamics
• Finite dimensional approximations for the electronic ground state solution of a molecular system
• On the Singular Limit of the Quantum-Classical Molecular Dynamics Model
• On variational approximations in quantum molecular dynamics
• Reactivity of an Excess Electron with Monovalent Cations in Bulk Water by Mixed Quantum Classical Molecular Dynamics Simulations
• Passage from Quantum to Classical Molecular Dynamics in the Presence of Coulomb Interactions
• Observable Error Bounds of the Time-Splitting Scheme for Quantum-Classical Molecular Dynamics
• CT-MQC -- a coupled-trajectory mixed quantum/classical method including nonadiabatic quantum coherence effects
• Lagrangian trajectories and closure models in mixed quantum-classical dynamics
• Complex fluid models of mixed quantum-classical dynamics

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