arXiv subjects

Max Pfeffer

Publications and source records attributed to Max Pfeffer.

15 recordsLinked to original sources

arXiv2026

Low-rank eigenvalue solvers for block-sparse matrix product states

We consider an iterative eigensolver for Schr\"odinger equations that constructs low-rank approximations of eigenfunctions with accuracy-adapted ranks, with particular focus on fermionic Schr\"odinger equations in second-quantized form and on matrix product state approximations enforcing particle number conservation. We provide a complete analysis of a solver based on preconditioned inverse iteration combined with rank truncation and propose a generalization to subspace iteration for the joint approximation of several eigenspaces. The practical performance of the method is illustrated by numerical tests for several model problems.

math.NA↗

arXiv2026

Optimization on Weak Riemannian Manifolds

Riemannian structures on infinite-dimensional manifolds arise naturally in shape analysis and shape optimization. These applications lead to optimization problems on manifolds which are not modeled on Banach spaces. The present article develops the basic framework for optimization via gradient descent on weak Riemannian manifolds leading to the notion of a Hesse manifold. Further, foundational properties for optimization are established for several classes of weak Riemannian manifolds connected to shape analysis and shape optimization.

math.OC↗

arXiv2025

Numerical Algebraic Geometry for Energy Computations on Tensor Train Varieties

We study energy minimization problems in quantum chemistry through the lens of computational algebraic geometry. We focus on minimizing the Rayleigh quotient of a Hamiltonian over a tensor train variety. The complex critical points of this problem approximate eigenstates of the quantum system, with the global minimum approximating the ground state. We call the number of critical points the Rayleigh-Ritz degree. We first study the Rayleigh-Ritz degree and introduce the Rayleigh-Ritz discriminant, which describes Hamiltonians that lead to a deficient number of critical points. We then specialize this framework to tensor train varieties: we identify instances when they are Segre products of projective spaces, report what we know about their defining ideals, and present a birational parametrization from products of Grassmannians. We use homotopy continuation to compute all critical points of this optimization problem over various tensor train and determinantal varieties. Finally, we use these results to benchmark state-of-the-art methods, the Alternating Linear Scheme and Density Matrix Renormalization Group.

math.AG↗

arXiv2025

The Intrinsic Riemannian Proximal Gradient Method for Convex Optimization

We consider a class of (possibly strongly) geodesically convex optimization problems on Hadamard manifolds, where the objective function splits into the sum of a smooth and a possibly nonsmooth function. We introduce an intrinsic convex Riemannian proximal gradient (CRPG) method that employs the manifold proximal map for the nonsmooth step, without operating in the embedding or tangent space. A sublinear convergence rate for convex problems and a linear convergence rate for strongly convex problems is established, and we derive fundamental proximal gradient inequalities that generalize the Euclidean case. Our numerical experiments on hyperbolic spaces and manifolds of symmetric positive definite matrices demonstrate substantial computational advantages over existing methods.

math.OC↗

arXiv2025

The Intrinsic Riemannian Proximal Gradient Method for Nonconvex Optimization

We consider the proximal gradient method on Riemannian manifolds for functions that are possibly not geodesically convex. Starting from the forward-backward-splitting, we define an intrinsic variant of the proximal gradient method that uses proximal maps defined on the manifold and therefore does not require or work in the embedding. We investigate its convergence properties and illustrate its numerical performance, particularly for nonconvex or nonembedded problems that are hence out of reach for other methods.

math.OC↗

arXiv2024

tPARAFAC2: Tracking evolving patterns in (incomplete) temporal data

Tensor factorizations have been widely used for the task of uncovering patterns in various domains. Often, the input is time-evolving, shifting the goal to tracking the evolution of the underlying patterns instead. To adapt to this more complex setting, existing methods incorporate temporal regularization but they either have overly constrained structural requirements or lack uniqueness which is crucial for interpretation. In this paper, in order to capture the underlying evolving patterns, we introduce t(emporal)PARAFAC2, which utilizes temporal smoothness regularization on the evolving factors. Previously, Alternating Optimization (AO) and Alternating Direction Method of Multipliers (ADMM)-based algorithmic approach has been introduced to fit the PARAFAC2 model to fully observed data. In this paper, we extend this algorithmic framework to the case of partially observed data and use it to fit the tPARAFAC2 model to complete and incomplete datasets with the goal of revealing evolving patterns. Our numerical experiments on simulated datasets demonstrate that tPARAFAC2 can extract the underlying evolving patterns more accurately compared to the state-of-the-art in the presence of high amounts of noise and missing data. Using two real datasets, we also demonstrate the effectiveness of the algorithmic approach in terms of handling missing data and tPARAFAC2 model in terms of revealing evolving patterns. The paper provides an extensive comparison of different approaches for handling missing data within the proposed framework, and discusses both the advantages and limitations of tPARAFAC2 model.

cs.LG↗

arXiv2023

Efficient training of Gaussian processes with tensor product structure

To determine the optimal set of hyperparameters of a Gaussian process based on a large number of training data, both a linear system and a trace estimation problem must be solved. In this paper, we focus on establishing numerical methods for the case where the covariance matrix is given as the sum of possibly multiple Kronecker products, i.e., can be identified as a tensor. As such, we will represent this operator and the training data in the tensor train format. Based on the AMEn method and Krylov subspace methods, we derive an efficient scheme for computing the matrix functions required for evaluating the gradient and the objective function in hyperparameter optimization.

math.OC↗

arXiv2023

A Time-aware tensor decomposition for tracking evolving patterns

Time-evolving data sets can often be arranged as a higher-order tensor with one of the modes being the time mode. While tensor factorizations have been successfully used to capture the underlying patterns in such higher-order data sets, the temporal aspect is often ignored, allowing for the reordering of time points. In recent studies, temporal regularizers are incorporated in the time mode to tackle this issue. Nevertheless, existing approaches still do not allow underlying patterns to change in time (e.g., spatial changes in the brain, contextual changes in topics). In this paper, we propose temporal PARAFAC2 (tPARAFAC2): a PARAFAC2-based tensor factorization method with temporal regularization to extract gradually evolving patterns from temporal data. Through extensive experiments on synthetic data, we demonstrate that tPARAFAC2 can capture the underlying evolving patterns accurately performing better than PARAFAC2 and coupled matrix factorization with temporal smoothness regularization.

cs.LG↗

arXiv2023

A weighted subspace exponential kernel for support tensor machines

High-dimensional data in the form of tensors are challenging for kernel classification methods. To both reduce the computational complexity and extract informative features, kernels based on low-rank tensor decompositions have been proposed. However, what decisive features of the tensors are exploited by these kernels is often unclear. In this paper we propose a novel kernel that is based on the Tucker decomposition. For this kernel the Tucker factors are computed based on re-weighting of the Tucker matrices with tuneable powers of singular values from the HOSVD decomposition. This provides a mechanism to balance the contribution of the Tucker core and factors of the data. We benchmark support tensor machines with this new kernel on several datasets. First we generate synthetic data where two classes differ in either Tucker factors or core, and compare our novel and previously existing kernels. We show robustness of the new kernel with respect to both classification scenarios. We further test the new method on real-world datasets. The proposed kernel has demonstrated a higher test accuracy than the state-of-the-art tensor train multi-way multi-level kernel, and a significantly lower computational time.

stat.ML↗

arXiv2021

The cone of $5\times 5$ completely positive matrices

We study the cone of completely positive (cp) matrices for the first interesting case $n = 5$. This is a semialgebraic set, which means that the polynomial equalities and inequlities that define its boundary can be derived. We characterize the different loci of this boundary and we examine the two open sets with cp-rank 5 or 6. A numerical algorithm is presented that is fast and able to compute the cp-factorization even for matrices in the boundary. With our results, many new example cases can be produced and several insightful numerical experiments are performed that illustrate the difficulty of the cp-factorization problem.

math.OC↗

arXiv2021

Particle Number Conservation and Block Structures in Matrix Product States

The eigenvectors of the particle number operator in second quantization are characterized by the block sparsity of their matrix product state representations. This is shown to generalize to other classes of operators. Imposing block sparsity yields a scheme for conserving the particle number that is commonly used in applications in physics. Operations on such block structures, their rank truncation, and implications for numerical algorithms are discussed. Explicit and rank-reduced matrix product operator representations of one- and two-particle operators are constructed that operate only on the non-zero blocks of matrix product states.

math.NA↗

arXiv2021

Riemannian thresholding methods for row-sparse and low-rank matrix recovery

In this paper, we present modifications of the iterative hard thresholding (IHT) method for recovery of jointly row-sparse and low-rank matrices. In particular a Riemannian version of IHT is considered which significantly reduces computational cost of the gradient projection in the case of rank-one measurement operators, which have concrete applications in blind deconvolution. Experimental results are reported that show near-optimal recovery for Gaussian and rank-one measurements, and that adaptive stepsizes give crucial improvement. A Riemannian proximal gradient method is derived for the special case of unknown sparsity.

math.OC↗

arXiv2018

Adaptive stochastic Galerkin FEM for lognormal coefficients in hierarchical tensor representations

Stochastic Galerkin methods for non-affine coefficient representations are known to cause major difficulties from theoretical and numerical points of view. In this work, an adaptive Galerkin FE method for linear parametric PDEs with lognormal coefficients discretized in Hermite chaos polynomials is derived. It employs problem-adapted function spaces to ensure solvability of the variational formulation. The inherently high computational complexity of the parametric operator is made tractable by using hierarchical tensor representations. For this, a new tensor train format of the lognormal coefficient is derived and verified numerically. The central novelty is the derivation of a reliable residual-based a posteriori error estimator. This can be regarded as a unique feature of stochastic Galerkin methods. It allows for an adaptive algorithm to steer the refinements of the physical mesh and the anisotropic Wiener chaos polynomial degrees. For the evaluation of the error estimator to become feasible, a numerically efficient tensor format discretization is developed. Benchmark examples with unbounded lognormal coefficient fields illustrate the performance of the proposed Galerkin discretization and the fully adaptive algorithm.

math.NA↗

arXiv2018

Learning Paths from Signature Tensors

Matrix congruence extends naturally to the setting of tensors. We apply methods from tensor decomposition, algebraic geometry and numerical optimization to this group action. Given a tensor in the orbit of another tensor, we compute a matrix which transforms one to the other. Our primary application is an inverse problem from stochastic analysis: the recovery of paths from their third order signature tensors. We establish identifiability results, both exact and numerical, for piecewise linear paths, polynomial paths, and generic dictionaries. Numerical optimization is applied for recovery from inexact data. We also compute the shortest path with a given signature tensor.

math.NA↗

arXiv2014

Tensor product methods and entanglement optimization for ab initio quantum chemistry

The treatment of high-dimensional problems such as the Schr\"odinger equation can be approached by concepts of tensor product approximation. We present general techniques that can be used for the treatment of high-dimensional optimization tasks and time-dependent equations, and connect them to concepts already used in many-body quantum physics. Based on achievements from the past decade, entanglement-based methods, -- developed from different perspectives for different purposes in distinct communities already matured to provide a variety of tools -- can be combined to attack highly challenging problems in quantum chemistry. The aim of the present paper is to give a pedagogical introduction to the theoretical background of this novel field and demonstrate the underlying benefits through numerical applications on a text book example. Among the various optimization tasks we will discuss only those which are connected to a controlled manipulation of the entanglement which is in fact the key ingredient of the methods considered in the paper. The selected topics will be covered according to a series of lectures given on the topic "New wavefunction methods and entanglement optimizations in quantum chemistry" at the Workshop on Theoretical Chemistry, 18 - 21 February 2014, Mariapfarr, Austria.

physics.chem-ph↗