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Reinhold Schneider

Publications and source records attributed to Reinhold Schneider.

27 records · Page 2Linked to original sources

Convergence results for projected line-search methods on varieties of low-rank matrices via Łojasiewicz inequality

The aim of this paper is to derive convergence results for projected line-search methods on the real-algebraic variety $\mathcal{M}_{\le k}$ of real $m \times n$ matrices of rank at most $k$. Such methods extend Riemannian optimization methods, which are successfully used on the smooth manifold $\mathcal{M}_k$ of rank-$k$ matrices, to its closure by taking steps along gradient-related directions in the tangent cone, and afterwards projecting back to $\mathcal{M}_{\le k}$. Considering such a method circumvents the difficulties which arise from the nonclosedness and the unbounded curvature of $\mathcal{M}_k$. The pointwise convergence is obtained for real-analytic functions on the basis of a Łojasiewicz inequality for the projection of the antigradient to the tangent cone. If the derived limit point lies on the smooth part of $\mathcal{M}_{\le k}$, i.e. in $\mathcal{M}_k$, this boils down to more or less known results, but with the benefit that asymptotic convergence rate estimates (for specific step-sizes) can be obtained without an a priori curvature bound, simply from the fact that the limit lies on a smooth manifold. At the same time, one can give a convincing justification for assuming critical points to lie in $\mathcal{M}_k$: if $X$ is a critical point of $f$ on $\mathcal{M}_{\le k}$, then either $X$ has rank $k$, or $\nabla f(X) = 0$.

math.OC↗

Iterative Methods Based on Soft Thresholding of Hierarchical Tensors

We construct a soft thresholding operation for rank reduction of hierarchical tensors and subsequently consider its use in iterative thresholding methods, in particular for the solution of discretized high-dimensional elliptic problems. The proposed method for the latter case automatically adjusts the thresholding parameters, based only on bounds on the spectrum of the operator, such that the arising tensor ranks of the resulting iterates remain quasi-optimal with respect to the algebraic or exponential-type decay of the hierarchical singular values of the true solution. In addition, we give a modified algorithm using inexactly evaluated residuals that retains these features. The practical efficiency of the scheme is demonstrated in numerical experiments.

math.NA↗

Tensor product methods and entanglement optimization for ab initio quantum chemistry

The treatment of high-dimensional problems such as the Schrödinger 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↗

Tensor completion in hierarchical tensor representations

Compressed sensing extends from the recovery of sparse vectors from undersampled measurements via efficient algorithms to the recovery of matrices of low rank from incomplete information. Here we consider a further extension to the reconstruction of tensors of low multi-linear rank in recently introduced hierarchical tensor formats from a small number of measurements. Hierarchical tensors are a flexible generalization of the well-known Tucker representation, which have the advantage that the number of degrees of freedom of a low rank tensor does not scale exponentially with the order of the tensor. While corresponding tensor decompositions can be computed efficiently via successive applications of (matrix) singular value decompositions, some important properties of the singular value decomposition do not extend from the matrix to the tensor case. This results in major computational and theoretical difficulties in designing and analyzing algorithms for low rank tensor recovery. For instance, a canonical analogue of the tensor nuclear norm is NP-hard to compute in general, which is in stark contrast to the matrix case. In this book chapter we consider versions of iterative hard thresholding schemes adapted to hierarchical tensor formats. A variant builds on methods from Riemannian optimization and uses a retraction mapping from the tangent space of the manifold of low rank tensors back to this manifold. We provide first partial convergence results based on a tensor version of the restricted isometry property (TRIP) of the measurement map. Moreover, an estimate of the number of measurements is provided that ensures the TRIP of a given tensor rank with high probability for Gaussian measurement maps.

math.NA↗

Tensor Product Approximation (DMRG) and Coupled Cluster method in Quantum Chemistry

We present the Copupled Cluster (CC) method and the Density matrix Renormalization Grooup (DMRG) method in a unified way, from the perspective of recent developments in tensor product approximation. We present an introduction into recently developed hierarchical tensor representations, in particular tensor trains which are matrix product states in physics language. The discrete equations of full CI approximation applied to the electronic Schrödinger equation is casted into a tensorial framework in form of the second quantization. A further approximation is performed afterwards by tensor approximation within a hierarchical format or equivalently a tree tensor network. We establish the (differential) geometry of low rank hierarchical tensors and apply the Driac Frenkel principle to reduce the original high-dimensional problem to low dimensions. The DMRG algorithm is established as an optimization method in this format with alternating directional search. We briefly introduce the CC method and refer to our theoretical results. We compare this approach in the present discrete formulation with the CC method and its underlying exponential parametrization.

physics.chem-ph↗

Explicit Green operators for quantum mechanical Hamiltonians. I. The hydrogen atom

We study a new approach to determine the asymptotic behaviour of quantum many-particle systems near coalescence points of particles which interact via singular Coulomb potentials. This problem is of fundamental interest in electronic structure theory in order to establish accurate and efficient models for numerical simulations. Within our approach, coalescence points of particles are treated as embedded geometric singularities in the configuration space of electrons. Based on a general singular pseudo-differential calculus, we provide a recursive scheme for the calculation of the parametrix and corresponding Green operator of a nonrelativistic Hamiltonian. In our singular calculus, the Green operator encodes all the asymptotic information of the eigenfunctions. Explicit calculations and an asymptotic representation for the Green operator of the hydrogen atom and isoelectronic ions are presented.

math.AP↗

Perturbed preconditioned inverse iteration for operator eigenvalue problems with applications to adaptive wavelet discretization

In this paper we discuss an abstract iteration scheme for the calculation of the smallest eigenvalue of an elliptic operator eigenvalue problem. A short and geometric proof based on the preconditioned inverse iteration (PINVIT) for matrices [Knyazev and Neymeyr, (2009)] is extended to the case of operators. We show that convergence is retained up to any tolerance if one only uses approximate applications of operators which leads to the perturbed preconditioned inverse iteration (PPINVIT). We then analyze the Besov regularity of the eigenfunctions of the Poisson eigenvalue problem on a polygonal domain, showing the advantage of an adaptive solver to uniform refinement when using a stable wavelet base. A numerical example for PPINVIT, applied to the model problem on the L-shaped domain, is shown to reproduce the predicted behaviour.

math.NA↗

Direct minimization for calculating invariant subspaces in density functional computations of the electronic structure

We analyse three related preconditioned steepest descent algorithms, which are partially popular in Hartree-Fock and Kohn-Sham theory as well as invariant subspace computations, from the viewpoint of minimization of the corresponding functionals, constrained by orthogonality conditions. We exploit the geometry of the of the admissible manifold, i.e. the invariance with respect to unitary transformations, to reformulate the problem on the Grassmann manifold as the admissible set. We then prove asymptotical linear convergence of the algorithms under the condition that the Hessian of the corresponding Lagrangian is elliptic on the tangent space of the Grassmann manifold at the minimizer.

math.NA↗

Daubechies wavelets as a basis set for density functional pseudopotential calculations

Daubechies wavelets are a powerful systematic basis set for electronic structure calculations because they are orthogonal and localized both in real and Fourier space. We describe in detail how this basis set can be used to obtain a highly efficient and accurate method for density functional electronic structure calculations. An implementation of this method is available in the ABINIT free software package. This code shows high systematic convergence properties, very good performances and an excellent efficiency for parallel calculations.

cond-mat.mtrl-sci↗