Related papers: Petascale computations for Large-scale Atomic and …
Identifying the connected components of a graph, apart from being a fundamental problem with countless applications, is a key primitive for many other algorithms. In this paper, we consider this problem in parallel settings. Particularly,…
Applying quantum chemistry algorithms to large-scale systems requires substantial computational resources scaled with the system size and the desired accuracy. To address this, ByteQC, a fully-functional and efficient package for…
Optical computing harnesses the speed of light to perform vector-matrix operations efficiently. It leverages interference, a cornerstone of quantum computing algorithms, to enable parallel computations. In this work, we interweave quantum…
Ideally, binary-collision algorithms conserve kinetic momentum and energy. In practice, the finite size of collision cells and the finite difference in the particle locations affect the conservation properties. In the present work, we…
This paper presents novel approaches to parallelizing particle interactions on a GPU when there are few particles per cell and the interactions are limited by a cutoff distance. The paper surveys classical algorithms and then introduces two…
The need to compute the intersections between a line and a high-order curve or surface arises in a large number of finite element applications. Such intersection problems are easy to formulate but hard to solve robustly. We introduce a…
Particle-in-cell methods couple mesh-based methods for the solution of continuum mechanics problems, with the ability to advect and evolve particles. They have a long history and many applications in scientific computing. However, they have…
Computed Tomography (CT) using synchrotron radiation is a powerful technique that, compared to lab-CT techniques, boosts high spatial and temporal resolution while also providing access to a range of contrast-formation mechanisms. The…
We propose a hybrid quantum-classical algorithm for solving the time-independent Schr\"odinger equation for atomic and molecular collisions. The algorithm is based on the $S$-matrix version of the Kohn variational principle, which computes…
We present a novel multi-scale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quantum devices. We also propose a mixed-basis BE scheme that…
A binary-pairing Monte Carlo collision method is presented here for screened Coulomb collisions in plasmas that is valid in the weakly and moderately coupled regimes. The method models the Fokker-Planck collision operator with first order…
We examine implicit representations of parametric or point cloud models, based on interpolation matrices, which are not sensitive to base points. We show how interpolation matrices can be used for ray shooting of a parametric ray with a…
Atomic ensembles, comprising clouds of atoms addressed by laser fields, provide an attractive system for both the storage of quantum information, and the coherent conversion of quantum information between atomic and optical degrees of…
While the advances in synchrotron light sources, together with the development of focusing optics and detectors, allow nanoscale ptychographic imaging of materials and biological specimens, the corresponding experiments can yield…
Pair atomic density fitting (PADF) is a promising strategy to reduce the scaling with system size of quantum chemical methods for the calculation of the correlation energy like the direct random phase approximation (RPA) or second-order…
We develop a new numerical algorithm to model collisional cascades in debris disks. Because of the large dynamical range in particle masses, we solve the integro-differential equations describing erosive and catastrophic collisions in a…
We present a parallel implementation of a direct solver for the Poisson's equation on extreme-scale supercomputers with accelerators. We introduce a chunked-pencil decomposition as the domain-decomposition strategy to distribute work among…
Real-time and collision-free motion planning remains challenging for robotic manipulation in unknown environments due to continuous perception updates and the need for frequent online replanning. To address these challenges, we propose a…
Rydberg atoms provide a powerful platform for exploring strongly interacting quantum systems, both in free space and in structured electromagnetic environments, with growing applications in quantum technology. Accurately modeling their…
We calculate pseudorapidity ($\eta$) asymmetry in $pA$ and $dA$ collisions in a pQCD-improved parton model. With the calculations tuned to describe existing spectra from $pp$ collisions and asymmetric systems at midrapidity and large…