A Surface Hopping Gaussian Beam Method for High-Dimensional Transport Systems

DOI10.1137/17M1121299MaRDI QIDQ4685336zbMATH OpenFDO

Authors Zhenning Cai, Jianfeng Lu

Publication date 8 October 2018

Published in SIAM Journal on Scientific Computing (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1703.06116

zbMATH Keywords

transport systemGaussian beamsurface hopping

Mathematics Subject Classification ID

Semiclassical techniques, including WKB and Maslov methods applied to problems in quantum theory (81Q20) Initial value problems for first-order hyperbolic equations (35L03)

Abstract: We propose a surface hopping Gaussian beam method to numerically solve a class of high frequency linear transport systems in high spatial dimensions, based on asymptotic analysis. The stochastic surface hopping is combined with Gaussian beam method to deal with the multiple characteristic directions of the transport system in high dimensions. The Monte Carlo nature of the proposed algorithm makes it easy for parallel implementations. We validate the performance of the algorithms for applications on the quantum-classical Liouville equations.

Recommendations

• A hybrid Schrödinger/Gaussian beam solver for quantum barriers and surface hopping
• A diabatic surface hopping algorithm based on time dependent perturbation theory and semiclassical analysis
• A stochastic approach to hopping transport in semiconductors
• A generalized stationary algorithm for resonant tunneling: multi-mode approximation and high dimension
• An Eulerian surface hopping method for the Schrödinger equation with conical crossings
• Basics of surface hopping in mixed quantum/classical simulations
• Frozen Gaussian approximation with surface hopping for mixed quantum-classical dynamics: a mathematical justification of fewest switches surface hopping algorithms
• Multidimensional spherical harmonics expansion of Boltzmann equation for transport in semiconductors
• Gaussian beam methods for the Dirac equation in the semi-classical regime
• Efficient frozen Gaussian sampling algorithms for nonadiabatic quantum dynamics at metal surfaces

Cites work

• scientific article; zbMATH DE number 3846088 (Why is no real title available?)
• scientific article; zbMATH DE number 1967777 (Why is no real title available?)
• A Gaussian beam method for high frequency solution of symmetric hyperbolic systems with polarized waves
• Error estimates for Gaussian beam methods applied to symmetric strictly hyperbolic systems
• Fast multiscale Gaussian wavepacket transforms and multiscale Gaussian beams for the wave equation
• Frozen Gaussian approximation with surface hopping for mixed quantum-classical dynamics: a mathematical justification of fewest switches surface hopping algorithms
• Gaussian beam decomposition of high frequency wave fields using expectation-maximization
• Nonlinear geometric optics method-based multi-scale numerical schemes for a class of highly oscillatory transport equations
• Positive definiteness in the numerical solution of Riccati differential equations
• Superpositions and higher order Gaussian beams
• The Gaussian beam method for the Wigner equation with discontinuous potentials

Cited in

(3)

• Construction and validation of a rigorous surface hopping algorithm for conical crossing
• A diabatic surface hopping algorithm based on time dependent perturbation theory and semiclassical analysis
• A hybrid Schrödinger/Gaussian beam solver for quantum barriers and surface hopping

This page was built for publication: A Surface Hopping Gaussian Beam Method for High-Dimensional Transport Systems

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q4685336)