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The constant potential molecular dynamics simulation method proposed by Siepmann and Sprik and reformulated later by Reed (SR-CPM) has been widely employed to investigate the metallic electrolyte/electrode interfaces, especially for…
We present a fast direct solver for structured linear systems based on multilevel matrix compression. Using the recently developed interpolative decomposition of a low-rank matrix in a recursive manner, we embed an approximation of the…
Sampling the three-dimensional (3D) spin glass -- i.e., generating equilibrium configurations of a 3D lattice with quenched random couplings -- is widely regarded as one of the central and long-standing open problems in statistical physics.…
We present an $\mathcal{O}(L^3)$ algorithm for evaluating contracted Clebsch--Gordan tensor products in $\mathrm{O}(3)$-equivariant machine learning potentials at fixed Canonical Polyadic (CP) rank. Mapping the angular integral to a…
Many problems encountered in science and engineering can be formulated as estimating a low-rank object (e.g., matrices and tensors) from incomplete, and possibly corrupted, linear measurements. Through the lens of matrix and tensor…
The tensor-network renormalization group (TNRG) is an accurate numerical real-space renormalization group method for studying phase transitions in both quantum and classical systems. Continuous phase transitions, as an important class of…
The efficient evaluation of tensor expressions involving sums over multiple indices is of significant importance to many fields of research, including quantum many-body physics, loop quantum gravity, and quantum chemistry. The computational…
Randomized numerical linear algebra is proved to bridge theoretical advancements to offer scalable solutions for approximating tensor decomposition. This paper introduces fast randomized algorithms for solving the fixed Tucker-rank problem…
Quantum lattice models with large local Hilbert spaces emerge across various fields in quantum many-body physics. Problems such as the interplay between fermions and phonons, the BCS-BEC crossover of interacting bosons, or decoherence in…
Recent advances in randomized incremental methods for minimizing $L$-smooth $\mu$-strongly convex finite sums have culminated in tight complexity of $\tilde{O}((n+\sqrt{n L/\mu})\log(1/\epsilon))$ and $O(n+\sqrt{nL/\epsilon})$, where…
We present a framework using the Quantized Tensor Train (QTT) decomposition to accurately and efficiently solve volume and boundary integral equations in three dimensions. We describe how the QTT decomposition can be used as a hierarchical…
Nonlinear acceleration methods are powerful techniques to speed up fixed-point iterations. However, many acceleration methods require storing a large number of previous iterates and this can become impractical if computational resources are…
In this paper we consider the time complexity of computing the sum and product of two $n$-bit numbers within the tile self-assembly model. The (abstract) tile assembly model is a mathematical model of self-assembly in which system…
Given a designer created free-form surface in 3d space, our method computes a grid composed of elastic elements which are completely planar and straight. Only by fixing the ends of the planar elements to appropriate locations, the 2d grid…
Embedding the vertices of arbitrary graphs into trees while minimizing some measure of overlap is an important problem with applications in computer science and physics. In this work, we consider the problem of bijectively embedding the…
We introduce a new approach for applying sampling-based sketches to two and three mode tensors. We illustrate our technique to construct sketches for the classical problems of $\ell_0$ sampling and producing $\ell_1$ embeddings. In both…
As a typical application, the Lenstra-Lenstra-Lovasz lattice basis reduction algorithm (LLL) is used to compute a reduced basis of the orthogonal lattice for a given integer matrix, via reducing a special kind of lattice bases. With such…
In this paper, we introduce the problem of Matroid-Constrained Vertex Cover: given a graph with weights on the edges and a matroid imposed on the vertices, our problem is to choose a subset of vertices that is independent in the matroid,…
Calculation of observables with three-dimensional projected entangled pair states is generally hard, as it requires a contraction of complex multi-layer tensor networks. We utilize the multi-layer structure of these tensor networks to…
The lattice $A_n^*$ is an important lattice because of its covering properties in low dimensions. Clarkson \cite{Clarkson1999:Anstar} described an algorithm to compute the nearest lattice point in $A_n^*$ that requires $O(n\log{n})$…