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In this work, we propose a numerical approach for simulations of large deformations of interfaces in a level set framework. To obtain a fast and viable numerical solution in both time and space, temporal discretization is based on the…
We report scaling results on the world's largest supercomputer of our recently developed Billions-Body Molecular Dynamics (BBMD) package, which was especially designed for massively parallel simulations of the atomic dynamics in structural…
To harness the potential of advanced computing technologies, efficient (real time) analysis of large amounts of data is as essential as are front-line simulations. In order to optimise this process, experts need to be supported by…
The stochastic simulation of biological systems is an increasingly popular technique in bioinformatics. It often is an enlightening technique, which may however result in being computational expensive. We discuss the main opportunities to…
Manycore System-on-Chip include an increasing amount of processing elements and have become an important research topic for improvements of both hardware and software. While research can be conducted using system simulators, prototyping…
Large-scale simulations of plasmas are essential for advancing our understanding of fusion devices, space, and astrophysical systems. Particle-in-Cell (PIC) codes have demonstrated their success in simulating numerous plasma phenomena on…
We present an adaptive methodology for the solution of (linear and) non-linear time dependent problems that is especially tailored for massively parallel computations. The basic concept is to solve for large blocks of space-time unknowns…
We describe the design, implementation and performance of the new hybrid parallelization scheme in our Monte Carlo radiative transfer code SKIRT, which has been used extensively for modeling the continuum radiation of dusty astrophysical…
We describe Superstaq, a quantum software platform that optimizes the execution of quantum programs by tailoring to underlying hardware primitives. For benchmarks such as the Bernstein-Vazirani algorithm and the Qubit Coupled Cluster…
In this paper, we give theoretically and practically efficient implementations of Big Atomics, i.e., $k$-word linearizable registers that support the load, store, and compare-and-swap (CAS) operations. While modern hardware supports $k = 1$…
Furthering our understanding of many of today's interesting problems in plasma physics---including plasma based acceleration and magnetic reconnection with pair production due to quantum electrodynamic effects---requires large-scale kinetic…
We present a novel platform for the large-scale simulation of fibrous structures immersed in a Stokesian fluid and evolving under confinement or in free-space. One of the main motivations for this work is to study the dynamics of fiber…
Density Functional Theory (DFT) has become the quasi-standard for ab-initio simulations for a wide range of applications. While the intrinsic cubic scaling of DFT was for a long time limiting the accessible system size to some hundred…
We present a project dedicated to hot plasma spectroscopy based on a Multi-Configuration Dirac-Fock (MCDF) code, initially developed by J. Bruneau. The code is briefly described and the use of the transition-state method for plasma…
We present a GPU-friendly framework for real-time implicit simulation of elastic material in the presence of frictional contacts. The integration of hyperelasticity, non-interpenetration contact, and friction in real-time simulations…
This article describes a method for creating applications for cluster computing systems using the parallel BSF skeleton based on the original BSF (Bulk Synchronous Farm) model of parallel computations developed by the author earlier. This…
We study the distribution of non-overlapping spacing ratios of higher-orders for complex interacting many-body quantum systems, with and without spin degree of freedom (in addition to the particle number). The Hamiltonian of such systems is…
Molecular dynamics is one of the most commonly used approaches for studying the dynamics and statistical distributions of many physical, chemical, and biological systems using atomistic or coarse-grained models. It is often the case,…
Non-perturbative aspects of the quantum many-body problem are revisited, discussed and advanced in the equation of motion framework. We compare the approach to the two-fermion response function truncated on the two-body level by the cluster…
We develop randomized quantum algorithms to simulate quantum collision models, also known as repeated interaction schemes, which provide a rich framework to model various open-system dynamics. The underlying technique involves composing…