Magnus-Lanczos methods with simplified commutators for the Schrödinger equation with a time-dependent potential

DOI10.1137/17M1149833zbMATH Open1395.65102arXiv1801.06913OpenAlexW2963854584MaRDI QIDQ4564780FDOQ4564780

Authors: Arieh Iserles, Karolina Kropielnicka, Pranav Singh 

Publication date: 12 June 2018

Published in: SIAM Journal on Numerical Analysis (Search for Journal in Brave)

Abstract: The computation of the Schr"odinger equation featuring time-dependent potentials is of great importance in quantum control of atomic and molecular processes. These applications often involve highly oscillatory potentials and require inexpensive but accurate solutions over large spatio-temporal windows. In this work we develop Magnus expansions where commutators have been simplified. Consequently, the exponentiation of these Magnus expansions via Lanczos iterations is significantly cheaper than that for traditional Magnus expansions. At the same time, and unlike most competing methods, we simplify integrals instead of discretising them via quadrature at the outset -- this gives us the flexibility to handle a variety of potentials, being particularly effective in the case of highly oscillatory potentials, where this strategy allows us to consider significantly larger time steps.

Full work available at URL: https://arxiv.org/abs/1801.06913

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zbMATH Keywords

Lie algebraMagnus expansionlarge time stepstime-dependent potentialoscillatory potentialsanticommutatorsSchrödinger equationLanczos iterationsintegral-preservingsimplified commutators

Mathematics Subject Classification ID

Time-dependent Schrödinger equations and Dirac equations (35Q41) Numerical methods for initial value problems involving ordinary differential equations (65L05) Spectral, collocation and related methods for initial value and initial-boundary value problems involving PDEs (65M70) Numerical computation of matrix exponential and similar matrix functions (65F60)

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Cited In (11)

• Compact schemes for laser-matter interaction in Schrödinger equation based on effective splittings of Magnus expansion
• Computing Semigroups with Error Control
• A new Legendre polynomial-based approach for non-autonomous linear ODEs
• High-order commutator-free exponential time-propagation of driven quantum systems
• Magnus-factorized method for numerical solving the time-dependent Schrödinger equation
• Efficient methods for linear Schrödinger equation in the semiclassical regime with time-dependent potential
• Computing the effective Hamiltonian for a time-dependent Hamiltonian
• Efficient exponential splitting spectral methods for linear Schrödinger equation in the semiclassical regime
• Efficient multiscale methods for the semiclassical Schrödinger equation with time-dependent potentials
• On Magnus Integrators for Time-Dependent Schrödinger Equations
• Solving Schrödinger equation in semiclassical regime with highly oscillatory time-dependent potentials

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