High-order commutator-free exponential time-propagation of driven quantum systems
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Applications of Lie groups to the sciences; explicit representations (22E70) Time-dependent Schrödinger equations and Dirac equations (35Q41) Numerical methods for Hamiltonian systems including symplectic integrators (65P10) Computational methods for problems pertaining to quantum theory (81-08) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05)
Abstract: We discuss the numerical solution of the Schr"odinger equation with a time-dependent Hamilton operator using commutator-free time-propagators. These propagators are constructed as products of exponentials of simple weighted sums of the Hamilton operator. Owing to their exponential form they strictly preserve the unitarity of time-propagation. The absence of commutators or other computationally involved operations allows for straightforward implementation and application also to large scale and sparse matrix problems. We explain the derivation of commutator-free exponential time-propagators in the context of the Magnus expansion, and provide optimized propagators up to order eight. An extensive theoretical error analysis is presented together with practical efficiency tests for different problems. Issues of practical implementation, in particular the use of the Krylov technique for the calculation of exponentials, are discussed. We demonstrate for two advanced examples, the hydrogen atom in an electric field and pumped systems of multiple interacting two-level systems or spins that this approach enables fast and accurate computations.
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- Time-average on the numerical integration of nonautonomous differential equations
- Fast sixth-order algorithm based on the generalized Cayley transform for the Zakharov-Shabat system associated with nonlinear Schrödinger equation
- Exponential integrators for coupled self-adjoint non-autonomous partial differential systems
- Magnus integrators for solving linear-quadratic differential games
- Time-averaging and exponential integrators for non-homogeneous linear IVPs and BVPs
- Exact solutions for the time-evolution of quantum spin systems under arbitrary waveforms using algebraic graph theory
- Splitting methods for differential equations
- Efficient time integration methods for Gross-Pitaevskii equations with rotation term
- Adaptive time propagation for time-dependent Schrödinger equations
- Discretization of time-dependent quantum systems: real-time propagation of the evolution operator
- Calculating Floquet states of large quantum systems: a parallelization strategy and its cluster implementation
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- Parallel time integration using batched BLAS (Basic Linear Algebra Subprograms) routines
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