Related papers: A framework of the harmonic Arnoldi method for eva…
With the recent realization of exascale performace by Oak Ridge National Laboratory's Frontier supercomputer, reducing communication in kernels like QR factorization has become even more imperative. Low-synchronization Gram-Schmidt methods,…
We introduce a new numerical method, based on Bernoulli polynomials, for solving multiterm variable-order fractional differential equations. The variable-order fractional derivative was considered in the Caputo sense, while the…
This article considers Hamiltonian mechanical systems with potential functions admitting jump discontinuities. The focus is on accurate and efficient numerical approximations of their solutions, which will be defined via the laws of…
In the context of convex optimization problems in Hilbert spaces, we induce inertial effects into the classical ADMM numerical scheme and obtain in this way so-called inertial ADMM algorithms, the convergence properties of which we…
We consider hyperelastic problems and their numerical solution using a conforming finite element discretization and iterative linearization algorithms. For these problems, we present equilibrated, weakly symmetric, $H(\rm{div)}$-conforming…
For compact self-adjoint operators in Hilbert spaces, two algorithms are proposed to provide fully computable a posteriori error estimate for eigenfunction approximation. Both algorithms apply well to the case of tight clusters and multiple…
We propose a new reconstruction operator that aims to recover the missing parts of a function given the observed parts. This new operator belongs to a new, very large class of functional operators which includes the classical regression…
An analytical-numeric calculation method of extremely complicated integrals is presented. These integrals appear often in magnet soliton theory. The appropriate analytical continuation and a corresponding integration contour allow to reduce…
We present a new efficient numerical approach for representing anisotropic physical quantities and/or matrix elements defined on the Fermi surface of metallic materials. The method introduces a set of numerically calculated generalized…
In the least-squares fitting framework, the Vandermonde with Arnoldi (V+A) method presented in [Brubeck, Nakatsukasa, and Trefethen, {SIAM Review}, 63 (2021), pp. 405-415] is an effective approach to compute a polynomial that approximates…
We present a technique for optimizing hundreds of thousands of variational parameters in variational quantum Monte Carlo. By introducing iterative Krylov subspace solvers and by multiplying by the Hamiltonian and overlap matrices as they…
Three refined and refined harmonic extraction-based Jacobi--Davidson (JD) type methods are proposed, and their thick-restart algorithms with deflation and purgation are developed to compute several generalized singular value decomposition…
So-called functional error estimators provide a valuable tool for reliably estimating the discretization error for a sum of two convex functions. We apply this concept to Tikhonov regularization for the solution of inverse problems for…
This paper explores variants of the subspace iteration algorithm for computing approximate invariant subspaces. The standard subspace iteration approach is revisited and new variants that exploit gradient-type techniques combined with a…
We compare exponential-type integrators for the numerical time-propagation of the equations of motion arising in the multi-configuration time-dependent Hartree-Fock method for the approximation of the high-dimensional multi-particle…
Spectral polynomial approximation of smooth functions allows real-time manipulation of and computation with them, as in the Chebfun system. Extension of the technique to two-dimensional and three-dimensional functions on hyperrectangles has…
Estimating hyperparameters has been a long-standing problem in machine learning. We consider the case where the task at hand is modeled as the solution to an optimization problem. Here the exact gradient with respect to the hyperparameters…
This paper presents the first optimal-rate $p$-th order methods with $p\geq 1$ for finding first and second-order stationary points of non-convex smooth objective functions over Riemannian manifolds. In contrast to the geodesically convex…
The need for large-scale electronic structure calculations arises recently in the field of material physics and efficient and accurate algebraic methods for large simultaneous linear equations become greatly important. We investigate the…
Matrices whose adjoint is a low rank perturbation of a rational function of the matrix naturally arise when trying to extend the well known Faber-Manteuffel theorem, which provides necessary and sufficient conditions for the existence of a…