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Cancer is a disease driven by random DNA mutations and the interaction of many complex phenomena. To improve the understanding and ultimately find more effective treatments, researchers leverage computer simulations mimicking the tumor…
Coupled nonlinear system of reaction-diffusion equations describing multi-component (species) interactions with heterogeneous coefficients is considered. Finite volume method based approximation for the space is used to construct…
Modeling and simulation of High Power Microwave (HPM) breakdown, a multiscale phenomenon, is computationally expensive and requires solving Maxwell's equations (EM solver) coupled with a plasma continuity equation (plasma solver). In this…
A range of computational biology software (GROMACS, AMBER, NAMD, LAMMPS, OpenMM, Psi4 and RELION) was benchmarked on a representative selection of HPC hardware, including AMD EPYC 7742 CPU nodes, NVIDIA V100 and AMD MI250X GPU nodes, and an…
Coarse-grained modeling and efficient computer simulations are critical to the study of complex molecular processes with many degrees of freedom and multiple spatiotemporal scales. Variational implicit-solvent model (VISM) for biomolecular…
Text-to-image generation using diffusion models has gained increasing popularity due to their ability to produce high-quality, realistic images based on text prompts. However, efficiently serving these models is challenging due to their…
The rapid development of AI highlights the pressing need for sustainable energy, a critical global challenge for decades. Nuclear fusion, generally seen as an ultimate solution, has been the focus of intensive research for nearly a century,…
The accurate representation of surface tension driven flows in multiphase systems is considered a challenging problem to resolve numerically. Although there have been extensive works in the past that have presented approaches to resolve…
Derivation of macroscopic models for advection-diffusion processes in the presence of dominant heterogeneous (e.g., surface) reactions using homogenisation theory or volume averaging is often deemed unfeasible due to the strong coupling…
This living paper reviews the present High Performance Computing (HPC) capabilities of the Tinker-HP molecular modeling package. We focus here on the reference, double precision, massively parallel molecular dynamics engine present in…
Active Flux (AF) is a modified Finite Volume method that evolves additional Degrees of Freedom (DoF) located on the cell interfaces to compute high-order approximations to the numerical fluxes through the respective interface. We present an…
An application for high-performance computing (HPC) is shown that is relevant in the field of battery development. Simulations of electrolyte wetting and flow are conducted using pore network models (PNM) and the lattice Boltzmann method…
We propose a simulation-based approach for performance modeling of parallel applications on high-performance computing platforms. Our approach enables full-system performance modeling: (1) the hardware platform is represented by an abstract…
In this work, we develop a neural-physics solver based on finite volume method (FVM), namely NeuralFVM, for turbulent flows by implementing the standard $k$-$\omega$ model designed for efficient Graphics Processing Unit (GPU) execution. The…
Recently, hybrid models have emerged that combine microscopic and mesoscopic regimes in a single stochastic reaction-diffusion simulation. Microscopic simulations track every individual molecule and are generally more accurate. Mesoscopic…
A multi-scale framework was recently proposed for more realistic molecular dynamics simulations in continuum solvent models by coupling a molecular mechanics treatment of solute with a fluid mechanics treatment of solvent, where we…
Continuum solvation models are becoming increasingly relevant in condensed matter simulations, allowing to characterize materials interfaces in the presence of wet electrified environments at a reduced computational cost with respect to all…
Simulating quantum systems in a finite volume is a powerful theoretical tool to extract information about them. Real-world properties of the system are encoded in how its discrete energy levels change with the size of the volume. This…
The primary goal of the EuroHPC JU project SCALABLE is to develop an industrial Lattice Boltzmann Method (LBM)-based computational fluid dynamics (CFD) solver capable of exploiting current and future extreme scale architectures, expanding…
Hydrogen fuel cells are a key technology in the transition toward carbon-neutral energy systems, offering clean power with water as the only byproduct. Microfluidic fuel cells, which operate at the microliter scale, are an emerging variant…