Basics of surface hopping in mixed quantum/classical simulations

DOI10.1006/JCPH.1999.6287MaRDI QIDQ1819024zbMATH OpenOpenAlexFDO

Authors Karen Drukker

Publication date 2 June 2002

Published in Journal of Computational Physics (Search for Journal in Brave)

Copyright license Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International

Full work available at URL https://doi.org/10.1006/jcph.1999.6287

zbMATH Keywords

simulationsurface hoppingEhrenfest approachmulti-configurational approach

Mathematics Subject Classification ID

Research exposition (monographs, survey articles) pertaining to quantum theory (81-02) Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55)

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Cites work

• scientific article; zbMATH DE number 3116475 (Why is no real title available?)
• scientific article; zbMATH DE number 3167699 (Why is no real title available?)
• scientific article; zbMATH DE number 3917549 (Why is no real title available?)
• scientific article; zbMATH DE number 46777 (Why is no real title available?)
• scientific article; zbMATH DE number 1082719 (Why is no real title available?)
• scientific article; zbMATH DE number 3282537 (Why is no real title available?)
• scientific article; zbMATH DE number 3190181 (Why is no real title available?)
• scientific article; zbMATH DE number 3062705 (Why is no real title available?)
• General Theory of Pseudopotentials
• Hamilton's equations for constrained dynamical systems
• Multiconfiguration time-dependent self-consistent field approximations in the numerical solution of quantum dynamical problems
• Nonadiabatic processes in condensed matter: Semi-classical theory and implementation
• RATTLE: A velocity version of the SHAKE algorithm for molecular dynamics calculations
• Solution of the Schrödinger equation by a spectral method
• Space-time approach to non-relativistic quantum mechanics
• The automatic integration of ordinary differential equations

Cited in

(14)

• Mixed quantum/classical dynamics: Bohmian and DVR stochastic trajectories
• An Efficient Time-splitting Method for the Ehrenfest Dynamics
• Construction and validation of a rigorous surface hopping algorithm for conical crossing
• scientific article; zbMATH DE number 745268 (Why is no real title available?)
• A diabatic surface hopping algorithm based on time dependent perturbation theory and semiclassical analysis
• Single switch surface hopping for molecular quantum dynamics
• On the classical limit of a time-dependent self-consistent field system: analysis and computation
• Frozen Gaussian approximation with surface hopping for mixed quantum-classical dynamics: a mathematical justification of fewest switches surface hopping algorithms
• Simulation of quantum-classical dynamics by surface-hopping trajectories
• The Landau-Zener transition and the surface hopping method for the 2D Dirac equation for graphene
• Asymptotic-preserving schemes for multiscale physical problems
• Observable Error Bounds of the Time-Splitting Scheme for Quantum-Classical Molecular Dynamics
• A Surface Hopping Gaussian Beam Method for High-Dimensional Transport Systems
• Mathematical and computational methods for semiclassical Schrödinger equations

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