Related papers: Petascale computations for Large-scale Atomic and …
In molecular reactions at the microscopic level the appearance of resonances has an important influence on the reactivity. It is important to predict when a bound state transitions into a resonance and how these transitions depend on…
We present a parallel implementation of cellular automata to simulate chemical reactions on surfaces. The scaling of the computer time with the number of processors for this parallel implementation is quite close to the ideal T/P, where T…
Ultracold atomic systems have been of great research interest in the past, with more recent attention being paid to systems of mixed species. In this work we carry out non-perturbative Path Integral Monte Carlo (PIMC) simulations of N…
In order to run Computational Fluid Dynamics (CFD) codes on large scale infrastructures, parallel computing has to be used because of the computational intensive nature of the problems. In this paper we investigate the ADAPT platform where…
Iterative methods for solving large sparse systems of linear equations are widely used in many HPC applications. Extreme scaling of these methods can be difficult, however, since global communication to form dot products is typically…
These notes accompany the open-source code published in GitHub which implements a GPU-based line-segment, surface-triangle intersection algorithm in CUDA. It mentions some relevant works and discusses issues specific to this implementation.…
We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…
Particle-in-cell methods with stochastic collision models are commonly used to simulate collisional plasma dynamics, with applications ranging from hypersonic flight to semiconductor manufacturing. Code verification of such methods is…
Analog quantum computing with Rydberg atoms is seen as an avenue to solve hard graph optimization problems, because they naturally encode the Maximum Independent Set (MIS) problem on Unit-Disk (UD) graphs, a problem that admits rather…
In recent years, a new kind of accelerated hardware has gained popularity in the Artificial Intelligence (AI) and Machine Learning (ML) communities which enables extremely high-performance tensor contractions in reduced precision for deep…
The development of fast numerical methods for multilevel radiative transfer (RT) applications often leads to important breakthroughs in astrophysics, because they allow the investigation of problems that could not be properly tackled using…
Block-tridiagonal systems are prevalent in state estimation and optimal control, and solving these systems is often the computational bottleneck. Improving the underlying solvers therefore has a direct impact on the real-time performance of…
To investigate the completeness of coupled channel (CC) Breit-Pauli R-Matrix (BPRM) calculations for opacities, we employ the relativistic distorted wave (RDW) method to complement (``top-up'') and compare the BPRM photoionization cross…
As in various fields like scientific research and industrial application, the computation time optimization is becoming a task that is of increasing importance because of its highly parallel architecture. The graphics processing unit is…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
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…
Large-scale observational health databases are increasingly popular for conducting comparative effectiveness and safety studies of medical products. However, increasing number of patients poses computational challenges when fitting survival…
Molecular dynamics (MD) simulation, which is considered an important tool for studying physical and chemical processes at the atomic scale, requires accurate calculations of energies and forces. Although reliable energies and forces can be…
In this article we develop a numerical scheme to deal with interfaces between touching numerical grids when solving the second-order wave equation. We show that it is possible to implement an interface scheme of "penalty" type for the…
Background: Nuclear transfer reactions are a useful tool to study the structure of a nucleus. For reactions involving weekly bound nuclei, breakup effects can play significant role and theoretical calculations can be computational expensive…