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This Article presents two optimized multi-GPU algorithms for Fock matrix construction, building on the work of Ufimtsev et al. and Barca et al. The novel algorithms, opt-UM and opt-Brc, introduce significant enhancements, including improved…
Real-time trajectory optimization for nonlinear constrained autonomous systems is critical and typically performed by CPU-based sequential solvers. Specifically, reliance on global sparse linear algebra or the serial nature of dynamic…
This paper addresses the problem of planning under uncertainty in large Markov Decision Processes (MDPs). Factored MDPs represent a complex state space using state variables and the transition model using a dynamic Bayesian network. This…
We present the first accelerated randomized algorithm for solving linear systems in Euclidean spaces. One essential problem of this type is the matrix inversion problem. In particular, our algorithm can be specialized to invert positive…
The large-scale three-dimensional inversion of surface gravity / tensor gravity data is a very challenging numerical and practical problem, which is a highly physical memory usage, time-consuming computation and high precision for…
Matrices with the structures of Toeplitz, Hankel, Vandermonde and Cauchy types are omnipresent in modern computation. The four classes have distinct features, but in 1990 we showed that Vandermonde and Hankel multipliers transform all these…
An important problem in applications is the approximation of a function $f$ from a finite set of randomly scattered data $f(x_j)$. A common and powerful approach is to construct a trigonometric least squares approximation based on the set…
In many mathematical models of physical phenomenons and engineering fields, such as electrical circuits or mechanical multibody systems, which generate the differential algebraic equations (DAEs) systems naturally. In general, the feature…
We present a new rank-adaptive tensor method to compute the numerical solution of high-dimensional nonlinear PDEs. The method combines functional tensor train (FTT) series expansions, operator splitting time integration, and a new…
In this work we study the convergence properties of the one-level parallel Schwarz method with Robin transmission conditions applied to the one-dimensional and two-dimensional Helmholtz and Maxwell's equations. One-level methods are not…
In multi-objective optimization, computing the entire non-dominated set (also known as the Pareto front or the Pareto frontier) is often intractable. However, for any multiplicative factor greater than one, an approximation set can be…
An algorithm for a family of self-starting high-order implicit time integration schemes with controllable numerical dissipation is proposed for both linear and nonlinear transient problems. This work builds on the previous works of the…
The electronic structure calculations remain a major bottleneck in ab initio nonadiabatic molecular dynamics. We develop an efficient TDDFT-based FSSH implementation in the GPU4PySCF package for medium-sized molecular systems. Our approach…
Factorization of large dense matrices are ubiquitous in engineering and data science applications, e.g. preconditioners for iterative boundary integral solvers, frontal matrices in sparse multifrontal solvers, and computing the determinant…
Modern GPUs are equipped with tensor cores (TCs) that are commonly used for matrix multiplication in artificial intelligence workloads. However, because they have high computational throughput, they can lead to significant performance gains…
In this paper, we begin the exploration of vertex-ordering problems through the lens of exponential-time approximation algorithms. In particular, we ask the following question: Can we simultaneously beat the running times of the fastest…
We develop and analyze a broad family of stochastic/randomized algorithms for inverting a matrix. We also develop specialized variants maintaining symmetry or positive definiteness of the iterates. All methods in the family converge…
The performance of finite element solvers on modern computer architectures is typically memory bound for sufficiently large problems. The main cause for this is that loading matrix elements from RAM into CPU cache is significantly slower…
We improve the current best running time value to invert sparse matrices over finite fields, lowering it to an expected $O\big(n^{2.2131}\big)$ time for the current values of fast rectangular matrix multiplication. We achieve the same…
A well known numerical task is the inversion of large symmetric tridiagonal Toeplitz matrices, i.e., matrices whose entries equal $a$ on the diagonal and $b$ on the extra diagonals ($a, b\in \mathbb R$). The inverses of such matrices are…