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For quantum computing (QC) to emerge as a practically indispensable computational tool, there is a need for quantum protocols with an end-to-end practical applications -- in this instance, fluid dynamics. We debut here a high performance…
We propose a synthesis method for the design of digital twins applicable to various systems (pneumatic, hydraulic, electrical/electronic circuits). The methodology allows representing the operation of these systems through an active digital…
This article presents an open-source Python package for simulating micro-thermoelectric generators, based on the work by D. Beretta et al. (Sustainable Energy Fuels, 2017). Featuring a user-friendly graphical user interface and robust…
We present the VASPKIT, a command-line program that aims at providing a powerful and user-friendly interface to perform high-throughput analysis of a variety of material properties from the raw data produced by the VASP code. It consists of…
Turbulent fluid flows are among the most computationally demanding problems in science, requiring enormous computational resources that become prohibitive at high flow speeds. Physics-informed neural networks (PINNs) represent a radically…
Magboltz is widely used to compute electron transport properties in gas mixtures for detector applications. Its text-based workflow, however, can be a barrier for routine use, especially for users who are not already familiar with the…
The aim of this paper is to propose a new numerical model to simulate 2D vesicles interacting with a newtonian fluid. The inextensible membrane is modeled by a chain of circular rigid particles which are maintained in cohesion by using two…
Pore-scale modeling and simulation of reactive flow in porous media has a range of diverse applications, and poses a number of research challenges. It is known that the morphology of a porous medium has significant influence on the local…
Turbulent flow simulation plays a crucial role in various applications, including aircraft and ship design, industrial process optimization, and weather prediction. In this paper, we propose an advanced data-driven method for simulating…
In this relation I present a technique of construction and fast evaluation of a family of cubic polynomials for analytic smoothing and graphical rendering of particles trajectories for flows in a generic geometry. The principal result of…
Recent developments in many-body potential energy representation via deep learning have brought new hopes to addressing the accuracy-versus-efficiency dilemma in molecular simulations. Here we describe DeePMD-kit, a package written in…
Turbines are essential components of jet planes and power plants. Therefore, their efficiency and service life are of central engineering interest. In the case of jet planes or thermal power plants, the heating of the turbines due to the…
PyMembrane is a software package for simulating liquid and elastic membranes using a discretisation of the continuum description based on unstructured triangulated two-dimensional meshes embedded in three-dimensional space. The package is…
While results visualization is a critical phase to the communication of new academic results, plots are frequently shared without the complete combination of code, input data, execution context and outputs required to independently…
Inversions of airborne EM data are often an iterative process, not only requiring that the researcher be able to explore the impact of changing components such as the choice of regularization functional or model parameterization, but also…
Enhancing sampling and analyzing simulations are central issues in molecular simulation. Recently, we introduced PLUMED, an open-source plug-in that provides some of the most popular molecular dynamics (MD) codes with implementations of a…
We propose a multi-layer approach to simulate hyperpycnal and hypopycnal plumes in flows with free surface. The model allows to compute the vertical profile of the horizontal and the vertical components of the velocity of the fluid flow.…
We generalize to three dimensions (3D) a recently developed improved multi-component pseudopotential lattice Boltzmann method and analyze its applicability to simulate flows through realistic porous media. The model is validated and…
Parallel multiphysics simulations often suffer from load imbalances originating from the applied coupling of algorithms with spatially and temporally varying workloads. It is thus desirable to minimize these imbalances to reduce the time to…
Supercomputers are complex, dynamic systems that serve thousands of users and are built with thousands of compute nodes. Due to the vast amounts of system and performance data needed to accurately capture their status, supercomputers…