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Approximating the set of reachable states of a dynamical system is an algorithmic yet mathematically rigorous way to reason about its safety. Although progress has been made in the development of efficient algorithms for affine dynamical…

Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is…

We present INQ, a new implementation of density functional theory (DFT) and time-dependent DFT (TDDFT) written from scratch to work on graphical processing units (GPUs). Besides GPU support, INQ makes use of modern code design features and…

We present an architecture-algorithm co-design study of the Optimistic Quantum Fourier Transform (OQFT) under a surface-code fault-tolerant execution model for reconfigurable neutral-atom hardware. Analyzing the OQFT structure, particularly…

The Quantum CONGEST model is a variant of the CONGEST model, where messages consist of $O(\log(n))$ qubits. We give a general framework for implementing quantum query algorithms in Quantum CONGEST, using the concept of parallel-queries. We…

The energy consumption issue in distributed computing systems has become quite critical due to environmental concerns. In response to this, many energy-aware scheduling algorithms have been developed primarily by using the dynamic…

Communication in the presence of bounded timing asynchronism which is known to the receiver but cannot be easily compensated is studied. Examples of such situations include point-to-point communication over inter-symbol interference (ISI)…

This paper proposes a hierarchical approximate-factor approach to analyzing high-dimensional, large-scale heterogeneous time series data using distributed computing. The new method employs a multiple-fold dimension reduction procedure using…

The surface code is one of the most promising candidates for combating errors in large scale fault-tolerant quantum computation. A fault-tolerant decoder is a vital part of the error correction process---it is the algorithm which computes…

Sparse tensor networks are commonly used to represent contractions over sparse tensors. Tensor contractions are higher-order analogs of matrix multiplication. Tensor networks arise commonly in many domains of scientific computing and data…

Despite the variety of available computational approaches, state-of-the-art methods for calculating excitation energies such as time-dependent density functional theory (TDDFT), are computationally demanding and thus limited to moderate…

Large-scale sparse precision matrix estimation has attracted wide interest from the statistics community. The convex partial correlation selection method (CONCORD) developed by Khare et al. (2015) has recently been credited with some…

Cosmological simulations require the use of a multiple time-stepping scheme. Without such a scheme, cosmological simulations would be impossible due to their high level of dynamic range; over eleven orders of magnitude in density. Such a…

Quantum error correction (QEC) is essential for operating quantum computers in the presence of noise. Here, we accurately decode arbitrary Calderbank-Shor-Steane (CSS) codes via the maximum satisfiability (MaxSAT) problem. We show how to…

We discuss the application of graphical processing units (GPUs) to accelerate real-space density functional theory (DFT) calculations. To make our implementation efficient, we have developed a scheme to expose the data parallelism available…

We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…

We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…

Reliable calculations of the structure of heavy elements are crucial to address fundamental science questions such as the origin of the elements in the universe. Applications relevant for energy production, medicine, or national security…

Exact simulations of quantum circuits (QCs) are currently limited to $\sim$50 qubits because the memory and computational cost required to store the QC wave function scale exponentially with qubit number. Therefore, developing efficient…

The predominance of Kohn-Sham density functional theory (KS-DFT) for the theoretical treatment of large experimentally relevant systems in molecular chemistry and materials science relies primarily on the existence of efficient software…