Single switch surface hopping for molecular quantum dynamics

DOI10.1007/S10910-011-9816-5MaRDI QIDQ431973zbMATH OpenOpenAlexFDO

Authors Clotilde Fermanian-Kammerer, Caroline Lasser

Publication date 3 July 2012

Published in Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1007/s10910-011-9816-5

zbMATH Keywords

molecular dynamicssurface hoppingconical intersections

Mathematics Subject Classification ID

Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Molecular physics (81V55)

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Cites work

• scientific article; zbMATH DE number 1161956 (Why is no real title available?)
• scientific article; zbMATH DE number 2188035 (Why is no real title available?)
• A Landau-Zener formula for non-degenerated involutive codimension 3 crossings
• Adiabatic decoupling and time-dependent Born-Oppenheimer theory
• An algorithm for quantum propagation through electron level crossings
• Degenerated codimension 1 crossings and resolvent estimates
• MOLECULAR PROPAGATION THROUGH SMALL AVOIDED CROSSINGS OF ELECTRON ENERGY LEVELS
• Mesures semi-classiques et croisement de modes
• Molecular propagation through electron energy level crossings
• Monte Carlo sampling of Wigner functions and surface hopping quantum dynamics
• Normal forms for conical intersections in quantum chemistry
• On the automation of digital computer design
• Propagation through Generic Level Crossings: A Surface Hopping Semigroup
• Propagation through conical crossings: An asymptotic semigroup
• Semi-classical analysis of a conjoint crossing of three symmetric modes
• The level crossing problem in semi-classical analysis. I: The symmetric class.
• Twisted pseudodifferential calculus and application to the quantum evolution of molecules

Cited in

(7)

• Propagation of coherent states through conical intersections
• A diabatic surface hopping algorithm based on time dependent perturbation theory and semiclassical analysis
• An Egorov theorem for avoided crossings of eigenvalue surfaces
• A kinetic model for the transport of electrons in a graphene layer
• Basics of surface hopping in mixed quantum/classical simulations
• Observable Error Bounds of the Time-Splitting Scheme for Quantum-Classical Molecular Dynamics
• Frozen Gaussian approximation with surface hopping for mixed quantum-classical dynamics: a mathematical justification of fewest switches surface hopping algorithms

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