Frozen Gaussian approximation with surface hopping for mixed quantum-classical dynamics: a mathematical justification of fewest switches surface hopping algorithms
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Gaussian approximationpath integral stochastic representationSchrödinger equationsurface hopping algorithm
NLS equations (nonlinear Schrödinger equations) (35Q55) Monte Carlo methods (65C05) Spectral, collocation and related methods for initial value and initial-boundary value problems involving PDEs (65M70) 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)
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
(18)- Basics of surface hopping in mixed quantum/classical simulations
- Propagation of wave packets for systems presenting codimension one crossings
- Efficient frozen Gaussian sampling algorithms for nonadiabatic quantum dynamics at metal surfaces
- Gaussian wave packet transform based numerical scheme for the semi-classical Schrödinger equation with random inputs
- Single switch surface hopping for molecular quantum dynamics
- A diabatic surface hopping algorithm based on time dependent perturbation theory and semiclassical analysis
- A quantum kinetic Monte Carlo method for quantum many-body spin dynamics
- A Surface Hopping Gaussian Beam Method for High-Dimensional Transport Systems
- The Gaussian wave packet transform for the semi-classical Schrödinger equation with vector potentials
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