Single switch surface hopping for molecular quantum dynamics

DOI10.1007/s10910-011-9816-5zbMath1251.81102MaRDI QIDQ431973

Caroline Lasser, Clotilde Fermanian-Kammerer

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 dynamics; surface hopping; conical intersections

Mathematics Subject Classification ID

81Q05: Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics

81V55: Molecular physics

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Observable Error Bounds of the Time-Splitting Scheme for Quantum-Classical Molecular Dynamics, Propagation of coherent states through conical intersections, A kinetic model for the transport of electrons in a graphene layer, An Egorov theorem for avoided crossings of eigenvalue surfaces

Cites Work

• Semi-classical analysis of a conjoint crossing of three symmetric modes
• Monte Carlo sampling of Wigner functions and surface hopping quantum dynamics
• The level crossing problem in semi-classical analysis. I: The symmetric class.
• A Landau-Zener formula for non-degenerated involutive codimension 3 crossings
• On the automation of digital computer design
• Mesures semi-classiques et croisement de modes
• Propagation through Generic Level Crossings: A Surface Hopping Semigroup
• Twisted pseudodifferential calculus and application to the quantum evolution of molecules
• Molecular propagation through electron energy level crossings
• MOLECULAR PROPAGATION THROUGH SMALL AVOIDED CROSSINGS OF ELECTRON ENERGY LEVELS
• Propagation through conical crossings: An asymptotic semigroup
• Degenerated codimension 1 crossings and resolvent estimates
• Adiabatic decoupling and time-dependent Born-Oppenheimer theory
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