Abstract

We consider time-dependent (linear and nonlinear) Schrödinger equations in a semiclassical scaling. These equations form a canonical class of (nonlinear) dispersive models whose solutions exhibit high-frequency oscillations. The design of efficient numerical methods which produce an accurate approximation of the solutions, or at least of the associated physical observables, is a formidable mathematical challenge. In this article we shall review the basic analytical methods for dealing with such equations, including WKB asymptotics, Wigner measure techniques and Gaussian beams. Moreover, we shall give an overview of the current state of the art of numerical methods (most of which are based on the described analytical techniques) for the Schrödinger equation in the semiclassical regime.

Highlights

  • The design of efficient numerical methods which produce an accurate approximation of the solutions, or at least of the associated physical observables, is a formidable mathematical challenge

  • We shall give an overview of the current state of the art of numerical methods for the Schrodinger equation in the semiclassical regime

  • Possible nonlinear effects can be taken into account by considering nonlinear potentials V = f (|uε|2)

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Summary

Basic existence results and physical observables

We recall the basic existence theory for linear Schrodinger equations of the form iε∂tuε. Expectation values of physical observables are computed via quadratic functionals of uε. To this end, denote by aW (x, εDx) the operator corresponding to a classical (phase space) observable a ∈ Cb∞(Rd × Rd), obtained via Weyl quantization, aW (x, εDx)f (x). The convenience of the Weyl calculus lies in the fact that an (essentially) self-adjoint Weyl operator aW (x, εDx) has a real-valued symbol a(x, ξ): see Hormander (1985). The quantum mechanical wave function uε can be considered only an auxiliary quantity, whereas (real-valued) quadratic quantities of uε yield probability densities for the respective physical observables. Quadratic operations defining densities of physical observables do not, in general, commute with weak limits, and it remains a challenging task to identify the (weak) limits of certain physical observables, or densities, respectively

Asymptotic description of high frequencies
Beyond caustics
The Wigner-transformed picture of quantum mechanics
Classical limit of Wigner transforms
Connection between Wigner measures and WKB analysis
Basic setting
Spatial discretization
Temporal discretization and violation of gauge invariance
Stability–consistency analysis for FD in the semiclassical limit
Time-splitting spectral methods for semiclassical Schrodinger equations
Error estimate of SP1 in the semiclassical limit
Accurate computation of quadratic observable densities using time-splitting
Moment closure methods
The concept of multivalued solutions
Moment closure
Eulerian approach
The Lagrangian phase flow method
Gaussian beam methods
Lagrangian dynamics of Gaussian beams
Lagrangian Gaussian beam summation
Higher-order Gaussian beams
Eulerian dynamics of Gaussian beams
Eulerian Gaussian beam summation
Frozen Gaussian approximations
10. Asymptotic methods for discontinuous potentials
10.1. The interface condition
A Lagrangian Monte Carlo particle method for the interface
10.2. Modification of the numerical flux at the interface
10.3. Semiclassical computation of quantum barriers
11. Schrodinger equations with matrix-valued potentials and surface hopping
11.1. Wigner matrices and the classical limit for matrix-valued potentials
11.2. Numerical approaches
12. Schrodinger equations with periodic potentials
12.1. Emergence of Bloch bands
12.2. Two-scale WKB approximation
12.3. Wigner measures in the periodic case
13.1. Bloch-decomposition-based time-splitting method
13.2. Moment closure in Bloch bands
13.3. Gaussian beams in Bloch bands
14. Schrodinger equations with random potentials
14.1. Scaling and asymptotic limit
14.2. Coupling with other media
15. Nonlinear Schrodinger equations in the semiclassical regime
15.1. Basic existence theory
15.2. WKB analysis of nonlinear Schrodinger equations
15.3. Wigner measure techniques for nonlinear potentials
15.4. Numerical challenges

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