Related papers: PAMOP: Petascale Atomic, Molecular and Optical Col…
MadGraph5_aMC@NLO is a software package that allows one to simulate processes of arbitrary complexity, at both the leading and the next-to-leading order perturbative accuracy, with or without matching and multi-jet merging to parton…
We describe a fast parallel iterative method for computing molecular absorption spectra within TDDFT linear response and using the LCAO method. We use a local basis of "dominant products" to parametrize the space of orbital products that…
Dense matrix multiply (MM) serves as one of the most heavily used kernels in deep learning applications. To cope with the high computation demands of these applications, heterogeneous architectures featuring both FPGA and dedicated ASIC…
The challenges expected for the next era of the Large Hadron Collider (LHC), both in terms of storage and computing resources, provide LHC experiments with a strong motivation for evaluating ways of rethinking their computing models at many…
We will gain unprecedented, high-accuracy insights into the internal structure of the atomic nucleus thanks to lepton-hadron collision studies in the coming years at the Electron-Ion-Collider (EIC) in the United States. A good control of…
We have developed a flexible hybrid decomposition parallel implementation of the first-principles molecular dynamics algorithm of Car and Parrinello. The code allows the problem to be decomposed either spatially, over the electronic…
In this work we have extended AutoML inspired approaches to the exploration and optimization of neuromorphic architectures. Through the integration of a parallel asynchronous model-based search approach with a simulation framework to…
This paper addresses the trajectory planning problem for automated vehicle on-ramp highway merging. To tackle this challenge, we extend our previous work on trajectory planning at unsignalized intersections using Partially Observable Markov…
In this paper, we present a distributed algorithm utilizing the proximal alternating direction method of multipliers (ADMM) in conjunction with sequential constraint tightening to address mixed-integer quadratic programming (MIQP) problems…
The need for accurate calculations on atoms and diatomic molecules is motivated by the opportunities and challenges of such studies. The most commonly-used approach for all-electron electronic structure calculations in general - the linear…
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…
Spectroscopic ptychography is a powerful technique to determine the chemical composition of a sample with high spatial resolution. In spectro-ptychography, a sample is rastered through a focused x-ray beam with varying photon energy so that…
The VERTEX code is employed for multi-dimensional neutrino-radiation hydrodynamics simulations of core-collapse supernova explosions from first principles. The code is considered state-of-the-art in supernova research and it has been used…
Ordinary state-based peridynamic (OSB-PD) models have an unparalleled capability to simulate crack propagation phenomena in solids with arbitrary Poisson's ratio. However, their non-locality also leads to prohibitively high computational…
The alpha complex, a subset of the Delaunay triangulation, has been extensively used as the underlying representation for biomolecular structures. We propose a GPU-based parallel algorithm for the computation of the alpha complex, which…
The computational demands of modern AI have spurred interest in optical neural networks (ONNs) which offer the potential benefits of increased speed and lower power consumption. However, current ONNs face various challenges,most…
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…
Recent advances in random-walk particle-tracking have enabled direct simulation of mixing and reactions on particles by allowing the particles to interact with each other using a multi-point mass transfer scheme. The mass transfer scheme…
The fidelity of collisional-radiative (CR) models is critical for advancing our understanding of radiative properties and ionization balance in fusion plasmas. In this work, we present and evaluate hybrid CR schemes that combine…
We describe a method to compute photon-matter interaction and atomic dynamics with X-ray lasers using a hybrid code based on classical molecular dynamics and collisional-radiative calculations. The forces between the atoms are dynamically…