Construction and validation of a rigorous surface hopping algorithm for conical crossing

DOI10.4310/CMS.2007.V5.N4.A3zbMath1136.65094MaRDI QIDQ2477135

Caroline Lasser, Torben Swart, Stefan Teufel

Publication date: 13 March 2008

Published in: Communications in Mathematical Sciences (Search for Journal in Brave)

Full work available at URL: https://projecteuclid.org/euclid.cms/1199377551

zbMATH Keywords

numerical examplesWigner functioneigenvalue crossingJahn-Teller Hamiltonianstime-dependent Schrödinger systemtrajectory surface hopping algorithm

Mathematics Subject Classification ID

Completely integrable infinite-dimensional Hamiltonian and Lagrangian systems, integration methods, integrability tests, integrable hierarchies (KdV, KP, Toda, etc.) (37K10) NLS equations (nonlinear Schrödinger equations) (35Q55) Spectral, collocation and related methods for initial value and initial-boundary value problems involving PDEs (65M70)

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Observable Error Bounds of the Time-Splitting Scheme for Quantum-Classical Molecular Dynamics ⋮ Fourier transform on sparse grids: Code design and the time dependent Schrödinger equation ⋮ Adaptive artificial boundary condition for the two-level Schrödinger equation with conical crossings ⋮ Wavepackets in inhomogeneous periodic media: Effective particle-field dynamics and Berry curvature ⋮ A Diabatic Surface Hopping Algorithm Based on Time Dependent Perturbation Theory and Semiclassical Analysis ⋮ Frozen Gaussian approximation with surface hopping for mixed quantum-classical dynamics: A mathematical justification of fewest switches surface hopping algorithms ⋮ The Landau-Zener Transition and the Surface Hopping Method for the 2D Dirac Equation for Graphene ⋮ Monte Carlo sampling of Wigner functions and surface hopping quantum dynamics ⋮ Mathematical and computational methods for semiclassical Schrödinger equations ⋮ A Gaussian Beam Method for High Frequency Solution of Symmetric Hyperbolic Systems with Polarized Waves

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