Related papers: Petascale computations for Large-scale Atomic and …
We present a technique designed for parallelizing large rigid body simulations, capable of exploiting multiple CPU cores within a computer and across a network. Our approach can be applied to simulate both unilateral and bilateral…
A new parallel computing framework has been developed to use with general-purpose radiation transport codes. The framework was implemented as a C++ module that uses MPI for message passing. The module is significantly independent of…
We report the results of intensive numerical calculations for four atomic H2+H2 energy transfer collision. A parallel computing technique based on LAM/MPI functions is used. In this algorithm, the data is distributed to the processors…
Foundation Models are neural networks that are capable of simultaneously solving many problems. Large Language Foundation Models like ChatGPT have revolutionized many aspects of daily life, but their impact for science is not yet clear. In…
The Massive Parallel Computation (MPC) model is a theoretical framework for popular parallel and distributed platforms such as MapReduce, Hadoop, or Spark. We consider the task of computing a large matching or small vertex cover in this…
An adpative integration technique for time advancement of particle motion in the context of coupled computational fluid dynamics (CFD) - discrete element method (DEM) simulations is presented in this work. CFD-DEM models provide an accurate…
We present a blueprint for building a fault-tolerant universal quantum computer with Rydberg atoms. Our scheme, which is based on the surface code, uses individually-addressable optically-trapped atoms as qubits and exploits…
In the realm of computer-aided design (CAD) software, the intersection of B-spline surfaces stands as a fundamental operation. Despite the extensive history of surface intersection algorithms, the challenge of handling complex intersection…
Rydberg atom arrays are a leading platform for quantum computing and simulation, combining strong interactions with highly coherent operations and flexible geometries. However, the achievable fidelities are limited by the finite lifetime of…
Linear-scaling electronic-structure techniques, also called O(N) techniques, rely heavily on the multiplication of sparse matrices, where the sparsity arises from spatial cut-offs. In order to treat very large systems, the calculations must…
Particle-wall interactions play a crucially important role in various applications such as microfluidic devices for cell sorting, particle separation, entire class of hydrodynamic filtration and its derivatives, etc. Yet, accurate…
The objective of this article is to report the parallel implementation of the 3D molecular dynamic simulation code for laser-cluster interactions. The benchmarking of the code has been done by comparing the simulation results with some of…
Large molecular dynamics simulations (millions of atoms, tens of microseconds, thousands of processors) hit the strong scalability wall: simulation on twice as many processors does not take half the time. Inspired by large N-body space…
We employ neural networks to improve and speed up optical force calculations for dielectric particles. The network is first trained on a limited set of data obtained through accurate light scattering calculations, based on the Transition…
Particle-in-cell (PIC) simulations with Monte-Carlo collisions are used in plasma science to explore a variety of kinetic effects. One major problem is the long run-time of such simulations. Even on modern computer systems, PIC codes take a…
Discrete variational methods show excellent performance in numerical simulations of different mechanical systems. In this paper, we introduce an iterative procedure for the solution of discrete variational equations for boundary value…
Experimental particle physics demands a sophisticated trigger and acquisition system capable to efficiently retain the collisions of interest for further investigation. Heterogeneous computing with the employment of FPGA cards may emerge as…
This paper deals with the theory of collisions between two ultracold particles with a special focus on molecules. It describes the general features of the scattering theory of two particles with internal structure, using a time-independent…
We survey the underlying theory behind the large-scale and linear scaling DFT code, Conquest, which shows excellent parallel scaling and can be applied to thousands of atoms with exact solutions, and millions of atoms with linear scaling.…
Typical biomolecular systems such as cellular membranes, DNA, and protein complexes are highly charged. Thus, efficient and accurate treatment of electrostatic interactions is of great importance in computational modelling of such systems.…