Frozen Gaussian approximation with surface hopping for mixed quantum-classical dynamics: a mathematical justification of fewest switches surface hopping algorithms

DOI10.1090/MCOM/3310MaRDI QIDQ4640319zbMATH OpenOpenAlexFDO

Authors Zhennan Zhou, Jianfeng Lu

Publication date 17 May 2018

Published in Mathematics of Computation (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1602.06459

zbMATH Keywords

Gaussian approximationSchrödinger equationpath integral stochastic representationsurface hopping algorithm

Mathematics Subject Classification ID

Monte Carlo methods (65C05) NLS equations (nonlinear Schrödinger equations) (35Q55) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Semiclassical techniques, including WKB and Maslov methods applied to problems in quantum theory (81Q20) Spectral, collocation and related methods for initial value and initial-boundary value problems involving PDEs (65M70)

Abstract: We develop a surface hopping algorithm based on frozen Gaussian approximation for semiclassical matrix Schr"odinger equations, in the spirit of Tully's fewest switches surface hopping method. The algorithm is asymptotically derived from the Schr"odinger equation with rigorous approximation error analysis. The resulting algorithm can be viewed as a path integral stochastic representation of the semiclassical matrix Schr"odinger equations. Our results provide mathematical understanding to and shed new light on the important class of surface hopping methods in theoretical and computational chemistry.

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Cited in

(14)

• Efficient frozen Gaussian sampling algorithms for nonadiabatic quantum dynamics at metal surfaces
• The Gaussian wave packet transform for the semi-classical Schrödinger equation with vector potentials
• A quantum kinetic Monte Carlo method for quantum many-body spin dynamics
• A diabatic surface hopping algorithm based on time dependent perturbation theory and semiclassical analysis
• Single switch surface hopping for molecular quantum dynamics
• Computing quantum dynamics in the semiclassical regime
• Propagation of wave packets for systems presenting codimension one crossings
• Basics of surface hopping in mixed quantum/classical simulations
• Observable Error Bounds of the Time-Splitting Scheme for Quantum-Classical Molecular Dynamics
• Nonadiabatic transitions in multiple dimensions
• Frozen Gaussian sampling for scalar wave equations
• A Surface Hopping Gaussian Beam Method for High-Dimensional Transport Systems
• Propagation of coherent states through conical intersections
• Gaussian wave packet transform based numerical scheme for the semi-classical Schrödinger equation with random inputs

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