Gradient Flow Finite Element Discretisations with Energy-Based Adaptivity for Excited States of Schrödinger's Equation
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Publication:6049035
PDEs in connection with quantum mechanics (35Q40) Numerical analysis (65-XX) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25) Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Mesh generation, refinement, and adaptive methods for boundary value problems involving PDEs (65N50) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05)
Abstract: We present an effective numerical procedure, which is based on the computational scheme from [Heid et al., arXiv:1906.06954], for the numerical approximation of excited states of Schr"odingers equation. In particular, this procedure employs an adaptive interplay of gradient flow iterations and local mesh refinements, leading to a guaranteed energy decay in each step of the algorithm. The computational tests highlight that this strategy is able to provide highly accurate results, with optimal convergence rate with respect to the number of degrees of freedom.
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