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CPU-GPU heterogeneous architectures are now commonly used in a wide variety of computing systems from mobile devices to supercomputers. Maximizing the throughput for multi-programmed workloads on such systems is indispensable as one single…
Recent advances in spatial omics technologies have revolutionized our ability to study biological systems with unprecedented resolution. By preserving the spatial context of molecular measurements, these methods enable comprehensive mapping…
A number of novel experimental and theoretical results have recently been obtained on active soft matter, demonstrating the various interesting universal and anomalous features of this kind of driven systems. Here we consider a fundamental…
Structured light, light tailored in its internal degrees of freedom, has become topical in numerous quantum and classical information processing protocols. In this work, we harness the high dimensional nature of structured light modulated…
The question of what can be computed, and how efficiently, are at the core of computer science. Not surprisingly, in distributed systems and networking research, an equally fundamental question is what can be computed in a…
We present a simple yet general and efficient approach to representation of computational meshes. Meshes are represented as sets of mesh entities of different topological dimensions and their incidence relations. We discuss a…
Computational models are an essential tool for the design, characterization, and discovery of novel materials. Hard computational tasks in materials science stretch the limits of existing high-performance supercomputing centers, consuming…
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…
A computer simulation has to be fast to be helpful, if it is employed to study the behavior of a multicomponent dynamic system. This paper discusses modeling concepts and algorithmic techniques useful for creating such fast simulations.…
In this tutorial-style review we discuss basic concepts of coupled cluster theory and recent developments that increase its computational efficiency for calculations of molecules, solids and materials in general. We will touch upon the…
Scenarios are pen-pictures of plausible futures, used for strategic planning. The aim of this investigation is to expand the horizon of scenario-based planning through computational models that are able to aid the analyst in the planning…
All simulation approaches eventually face limits in computational scalability when applied to large spatiotemporal domains. This challenge becomes especially apparent in molecular-level particle simulations, where high spatial and temporal…
We explore the use of templated self-assembly to facilitate the formation of complex target structures made from patchy particles. First, we consider the templating of high-symmetry shell structures around a spherical core particle. We find…
The optimization of large experiments in fundamental science, such as detectors for subnuclear physics at particle colliders, shares with the optimization of complex systems for industrial or societal applications the common issue of…
Computational methods are the most effective tools we have besides scientific experiments to explore the properties of complex biological systems. Progress is slowing because digital silicon computers have reached their limits in terms of…
We provide a mathematically proven parallelization scheme for particle methods on distributed-memory computer systems. Particle methods are a versatile and widely used class of algorithms for computer simulations and numerical predictions…
Optics is a promising platform in which to help realise the next generation of fast, parallel and energy-efficient computation. We demonstrate a reconfigurable free-space optical multiplier that is capable of over 3000 computations in…
High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…
Making sense of the world and acting in it relies on building simplified mental representations that abstract away aspects of reality. This principle of cognitive mapping is universal to agents with limited resources. Living organisms,…
Computer-based modelling and simulation have become useful tools to facilitate humans to understand systems in different domains, such as physics, astrophysics, chemistry, biology, economics, engineering and social science. A complex system…