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In this paper we aim to construct piecewise-linear (PWL) approximations for functions of multiple variables and to build compact mixed-integer linear programming (MILP) formulations to represent the resulting PWL function. On the one hand,…

Particle-in-cell merging algorithms aim to resample dynamically the six-dimensional phase space occupied by particles without distorting substantially the physical description of the system. Whereas various approaches have been proposed in…

The evergrowing computational complexity of High Performance Computing applications is often met with an horizontal scalling of computing systems. Colaterally, each added node risks being a single point of failure to parallel programs,…

Computing on graphics processing units (GPUs) has become standard in scientific computing, allowing for incredible performance gains over classical CPUs for many computational methods. As GPUs were originally designed for 3D rendering, they…

We propose a simple linear scaling expression in reciprocal space for evaluating the ion--electron potential of crystalline solids. The expression replaces the long-range ion--electron potential with an equivalent localized charge…

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 propose an interval constraint programming method for globally solving catalog-based categorical optimization problems. It supports catalogs of arbitrary size and properties of arbitrary dimension, and does not require…

Graph-based signal processing techniques have become essential for handling data in non-Euclidean spaces. However, there is a growing awareness that these graph models might need to be expanded into `higher-order' domains to effectively…

We propose a fast method for the calculation of short-range interactions in molecular dynamics simulations. The so-called random-batch list method is a stochastic version of the classical neighbor-list method to avoid the construction of a…

We introduce our new binary tree code for neighbour search and gravitational force calculations in an N-particle system. The tree is built in a "top-down" fashion by "recursive coordinate bisection" where on each tree level we split the…

Author developed the parallel fully kinetic particle-in-cell (PIC) code JPIC based on updated and advanced algorithms (e.g. numerical-dispersion-free electromagnetic field solver) for simulating laser plasma interactions. Basic technical…

It is well-known that parallel manipulators are prone to singularities. However, there is still a lack of distance evaluation functions, referred to as metrics, for computing the distance between two 3-RPR configurations. The proposed…

Combustion kinetic modeling is an integral part of combustion simulation, and extensive studies have been devoted to developing both high fidelity and computationally affordable models. Despite these efforts, modeling combustion kinetics is…

In the wake of the intense effort made for the experimental CILEX project, numerical simulation cam- paigns have been carried out in order to finalize the design of the facility and to identify optimal laser and plasma parameters. These…

The Julia programming language has gained acceptance within the High-Performance Computing (HPC) community due to its ability to tackle two-language problem: Julia code feels as high-level as Python but allows developers to tune it to…

Many automated planning methods and formulations rely on suitably designed abstractions or simplifications of the constrained dynamics associated with agents to attain computational scalability. We consider formulations of temporal planning…

Quantifying the complexity of systems consisting of many interacting parts has been an important challenge in the field of complex systems in both abstract and applied contexts. One approach, the complexity profile, is a measure of the…

A Yule tree is the result of a branching process with constant birth and death rates. Such a process serves as an instructive null model of many empirical systems, for instance, the evolution of species leading to a phylogenetic tree.…

Many fields, such as neuroscience, are experiencing the vast proliferation of cellular data, underscoring the need for organizing and interpreting large datasets. A popular approach partitions data into manageable subsets via hierarchical…

Accurate and efficient methods to simulate nonadiabatic and quantum nuclear effects in high-dimensional and dissipative systems are crucial for the prediction of chemical dynamics in condensed phase. To facilitate effective development,…