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Jonas Püschel

Publications and source records attributed to Jonas Püschel.

4 recordsLinked to original sources

Metric-Free Riemannian Optimization

Riemannian optimization provides a powerful framework for constrained optimization by incorporating problem-specific structure directly into the geometry of the search space. In many applications, however, the explicit evaluation or application of the Riemannian metric can be computationally expensive or numerically unstable, limiting the practical efficiency of otherwise well-founded algorithms. Motivated by such settings, this work investigates to what extent classical Riemannian optimization algorithms can be reformulated without explicitly applying the metric. We show that many first-order components of Riemannian optimization only rely on the differential of the objective function and access to the Riemannian gradient, but not on explicit metric application. Based on this observation, we develop metric-free formulations and generalize optimization approaches to Finsler and Banach manifolds. Numerical experiments demonstrate that the proposed metric-free strategies retain the effectiveness of their metric-dependent counterparts while significantly reducing computational overhead. These results highlight that a substantial portion of Riemannian optimization can be carried out independently of explicit metric application, broadening its applicability to problems with expensive or implicitly defined metrics.

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Riemannian Multilevel Optimization with Application to Constrained Energy Minimization Problems

Multilevel optimization methods are highly effective for discretized energy minimization problems, but their Euclidean formulation does not directly apply to manifold constraints. We introduce a Riemannian extension of multilevel optimization based on a coarse model that is first-order coherent with the fine-level objective and yields descent directions under mild retraction-convexity assumptions. The framework includes metric-compatible vector transfer operators for passing first-order information between levels, covering both intrinsic and extrinsic constructions. We formulate two-level and multilevel algorithms and prove global convergence using a Riemannian Zoutendijk-type argument. Applications to Kohn--Sham density functional theory, Gross--Pitaevskii ground-state computation, and binary continuous cuts demonstrate the method on Stiefel, ellipsoid and Bernoulli manifolds. The experiments show significant reductions in computational time compared with single-level Riemannian optimization.

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Neural Network Acceleration of Iterative Methods for Nonlinear Schrödinger Eigenvalue Problems

We present a novel approach to accelerate iterative methods to solve nonlinear Schrödinger eigenvalue problems using neural networks. Nonlinear eigenvector problems are fundamental in quantum mechanics and other fields, yet conventional solvers often suffer from slow convergence in extreme parameter regimes, as exemplified by the rotating Bose- Einstein condensate (BEC) problem. Our method uses a neural network to predict and refine solution trajectories, leveraging knowledge from previous simulations to improve convergence speed and accuracy. Numerical experiments demonstrate significant speed-up over classical solvers, highlighting both the strengths and limitations of the approach.

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Energy-Adaptive Riemannian Conjugate Gradient Method for Density Functional Theory

This paper presents a novel Riemannian conjugate gradient method for the Kohn-Sham energy minimization problem in density functional theory (DFT), with a focus on non-metallic crystal systems. We introduce an energy-adaptive metric that preconditions the Kohn-Sham model, significantly enhancing optimization efficiency. Additionally, a carefully designed shift strategy and several algorithmic improvements make the implementation comparable in performance to highly optimized self-consistent field iterations. The energy-adaptive Riemannian conjugate gradient method has a sound mathematical foundation, including stability and convergence, offering a reliable and efficient alternative for DFT-based electronic structure calculations in computational chemistry.

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