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Many computational methods in ab initio quantum chemistry are formulated in terms of high-order tensor contractions, whose cost determines the size of system that can be studied. We introduce stochastic tensor contraction to perform such…

Chemical Physics · Physics 2026-05-11 Jiace Sun , Garnet Kin-Lic Chan

A highly anticipated use of quantum computers is the simulation of complex quantum systems including molecules and other many-body systems. One promising method involves directly applying a linear combination of unitaries (LCU) to…

Quantum Physics · Physics 2022-02-02 Richard Meister , Simon C. Benjamin , Earl T. Campbell

We construct an interpolatory high-order cubature rule to compute integrals of smooth functions over self-affine sets with respect to an invariant measure. The main difficulty is the computation of the cubature weights, which we…

Numerical Analysis · Mathematics 2025-12-16 Patrick Joly , Maryna Kachanovska , Zoïs Moitier

This paper introduces a novel approach to approximating continuous functions over high-dimensional hypercubes by integrating matrix CUR decomposition with hyperinterpolation techniques. Traditional Fourier-based hyperinterpolation methods…

Numerical Analysis · Mathematics 2025-10-16 Maolin Che , Congpei An , Yimin Wei , Hong Yan

This paper is concerned with convergence estimates for fully discrete tree tensor network approximations of high-dimensional functions from several model classes. For functions having standard or mixed Sobolev regularity, new estimates…

Numerical Analysis · Mathematics 2021-12-03 Markus Bachmayr , Anthony Nouy , Reinhold Schneider

This article presents a new high-order accurate algorithm for finding a particular solution to a linear, constant-coefficient partial differential equation (PDE) by means of a convolution of the volumetric source function with the Green's…

Numerical Analysis · Mathematics 2022-10-20 Thomas G. Anderson , Hai Zhu , Shravan Veerapaneni

We consider the problem of jointly modeling and clustering populations of tensors by introducing a high-dimensional tensor mixture model with heterogeneous covariances. To effectively tackle the high dimensionality of tensor objects, we…

Methodology · Statistics 2024-11-21 Biao Cai , Jingfei Zhang , Will Wei Sun

The authors present a new simple algorithm to approximate weakly stochastic differential equations in the spirit of [1] and [2]. They apply it to the problem of pricing Asian options under the Heston stochastic volatility model, and compare…

Probability · Mathematics 2025-04-28 Syoiti Ninomiya , Nicolas Victoir

Estimating the rate of rare conformational changes in molecular systems is one of the goals of Molecular Dynamics simulations. In the past decades, a lot of progress has been done in data-based approaches towards this problem. In contrast,…

Chemical Physics · Physics 2024-06-24 Alexander Sikorski , Amir Niknejad , Marcus Weber , Luca Donati

Centered finite volume methods are considered in the context of Numerical Relativity. A specific formulation is presented, in which third-order space accuracy is reached by using a piecewise-linear reconstruction. This formulation can be…

General Relativity and Quantum Cosmology · Physics 2008-11-26 Daniela Alic , Carles Bona , Carles Bona-Casas , Joan Massó

Stable computational algorithms for the approximate solution of the Cauchy problem for nonstationary problems are based on implicit time approximations. Computational costs for boundary value problems for systems of coupled multidimensional…

Numerical Analysis · Mathematics 2024-03-28 P. N. Vabishchevich

Many applications in data science and scientific computing involve large-scale datasets that are expensive to store and compute with, but can be efficiently compressed and stored in an appropriate tensor format. In recent years, randomized…

Numerical Analysis · Mathematics 2019-05-20 Rachel Minster , Arvind K. Saibaba , Misha E. Kilmer

This paper is concerned with the approximation of the compressible Euler equations supplemented with an arbitrary or tabulated equation of state. The proposed approximation technique is robust, formally second-order accurate in space,…

Numerical Analysis · Mathematics 2023-02-22 Bennett Clayton , Jean-Luc Guermond , Matthias Maier , Bojan Popov , Eric J. Tovar

We introduce two new approximation methods for the numerical evaluation of the long-range Coulomb potential and the approximation of the resulting high dimensional Two-Electron Integrals tensor (TEI) with long-range interactions arising in…

Numerical Analysis · Mathematics 2022-10-25 Siwar Badreddine , Igor Chollet , Laura Grigori

Recent advances in IoT and biometric sensing technologies have led to the generation of massive and high-dimensional tensor data, yet achieving accurate and efficient low-rank approximation remains a major challenge. Most existing tensor…

Machine Learning · Computer Science 2025-11-03 Hiroki Hasegawa , Yukihiko Okada

In this work, we perform Bayesian inference tasks for the chemical master equation in the tensor-train format. The tensor-train approximation has been proven to be very efficient in representing high dimensional data arising from the…

The goal of the paper is to describe essentially optimal cubature formulas on compact Riemannian manifolds which are exact on spaces of band- limited functions.

Functional Analysis · Mathematics 2014-03-07 Isaac Z. Pesenson , Daryl Geller

This paper is devoted to GPU kernel optimization and performance analysis of three tensor-product operators arising in finite element methods. We provide a mathematical background to these operations and implementation details. Achieving…

Mathematical Software · Computer Science 2017-11-15 Kasia Świrydowicz , Noel Chalmers , Ali Karakus , Timothy Warburton

Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…

Materials Science · Physics 2020-07-07 He Ma , Marco Govoni , Giulia Galli

Cubature formulas and geometrical designs are described in terms of reproducing kernels for Hilbert spaces of functions on the one hand, and Markov operators associated to orthogonal group representations on the other hand. In this way,…

Combinatorics · Mathematics 2007-05-23 Pierre De La Harpe , Claude Pache
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