A Bloch Decomposition–Based Split‐Step Pseudospectral Method for Quantum Dynamics with Periodic Potentials

DOI10.1137/060652026zbMATH Open1136.65093arXiv1205.0393OpenAlexW1981857442MaRDI QIDQ5453550FDOQ5453550

Authors: Zhongyi Huang, Christof Sparber, Shi Jin, Peter Alexander Markowich 

Publication date: 3 April 2008

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

Abstract: We present a new numerical method for accurate computations of solutions to (linear) one dimensional Schr"odinger equations with periodic potentials. This is a prominent model in solid state physics where we also allow for perturbations by non-periodic potentials describing external electric fields. Our approach is based on the classical Bloch decomposition method which allows to diagonalize the periodic part of the Hamiltonian operator. Hence, the dominant effects from dispersion and periodic lattice potential are computed together, while the non-periodic potential acts only as a perturbation. Because the split-step communicator error between the periodic and non-periodic parts is relatively small, the step size can be chosen substantially larger than for the traditional splitting of the dispersion and potential operators. Indeed it is shown by the given examples, that our method is unconditionally stable and more efficient than the traditional split-step pseudo spectral schemes. To this end a particular focus is on the semiclassical regime, where the new algorithm naturally incorporates the adiabatic splitting of slow and fast degrees of freedom.

Full work available at URL: https://arxiv.org/abs/1205.0393

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zbMATH Keywords

convergencenumerical examplesstabilityalgorithmHamiltonian operatortime-splitting spectral methodBloch decompositionstep size controlsemiclassical asymptoticslattice potentialSchrödinger equation

Mathematics Subject Classification ID

Homogenization in context of PDEs; PDEs in media with periodic structure (35B27) PDEs in connection with quantum mechanics (35Q40) Method of lines for initial value and initial-boundary value problems involving PDEs (65M20) Mesh generation, refinement, and adaptive methods for the numerical solution of initial value and initial-boundary value problems involving PDEs (65M50) 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)

Cited In (19)

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• A Hybrid Method for Computing the Schrödinger Equations with Periodic Potential with Band-Crossings in the Momentum Space
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• Frozen Gaussian approximation-based artificial boundary conditions for one-dimensional nonlinear Schrödinger equation in the semiclassical regime
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• A Multiscale Finite Element Method for the Schrödinger Equation with Multiscale Potentials
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• On the numerical solution and dynamical laws of nonlinear fractional Schrödinger/Gross–Pitaevskii equations
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• Efficient multiscale methods for the semiclassical Schrödinger equation with time-dependent potentials
• Convergence analysis of the localized orthogonal decomposition method for the semiclassical Schrödinger equations with multiscale potentials
• Multiphase semiclassical approximation of an electron in a one-dimensional crystalline lattice. III: From ab initio models to WKB for Schrödinger-Poisson

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