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System-level design, once the province of board designers, has now become a central concern for chip designers. Because chip design is a less forgiving design medium -- design cycles are longer and mistakes are harder to correct --…
Fluid simulation is an important research topic in computer graphics (CG) and animation in video games. Traditional methods based on Navier-Stokes equations are computationally expensive. In this paper, we treat fluid motion as point cloud…
We report the development of a user-friendly nano-visualization software program which can acquaint high-school students with nanotechnology. The visual introduction to atoms and molecules, which are the building blocks of this technology,…
Astrochemical models are important tools to interpret observations of molecular and atomic species in different environments. However, these models are time-consuming, precluding a thorough exploration of the parameter space, leading to…
Numerical simulations have become an important tool to understand and predict non-perturbative phenomena in particle physics. In this article we attempt to present a general overview over the field. First, the basic concepts of lattice…
The ability to rapidly test a variety of algorithms for an arbitrary state estimation task is valuable in the prototyping phase of navigation systems. Lie group theory is now mainstream in the robotics community, and hence estimation…
Biological nervous systems exhibit astonishing complexity .Neuroscientists aim to capture this com- plexity by modeling and simulation of biological processes. Often very comple xm odels are nec- essary to depict the processes, which makes…
CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional materials and interfaces, as well as highly symmetric…
Physics-based simulation underpins engineering analysis but remains difficult to deploy in practice due to complex setup, parameterization, and interpretation. While Large Language Model-based agentic systems have shown promise in…
Despite decades of advancements, the simulation of fluids remains one of the most challenging areas of in scientific computing. Supported by the necessity of gradient information in deep learning, differentiable simulators have emerged as…
We introduce a method for manipulating objects in three-dimensional space using controlled fluid streams. To achieve this, we train a neural network controller in a differentiable simulation and evaluate it in a simulated environment…
A new framework for two-fluids flow using a Finite Element/Level Set method is presented and verified through the simulation of the rising of a bubble in a viscous fluid. This model is then enriched to deal with vesicles (which mimic red…
This article presents a multi-physics methodology for the numerical simulation of physical systems that involve the non-linear interaction of multi-phase reactive fluids and elastoplastic solids, inducing high strain-rates and high…
PiNNAcLe is an implementation of our adaptive learn-on-the-fly algorithm for running machine-learning potential (MLP)-based molecular dynamics (MD) simulations -- an emerging approach to simulate the large-scale and long-time dynamics of…
A Python package for post-processing of plane two-dimensional data from computational fluid dynamics simulations is presented. The package, called turbulucid, provides means for scripted, reproducible analysis of large simulation campaigns…
First, a meshless simulation method is presented for multiphase fluid-particle flows with a two-way coupled Smoothed Particle Hydrodynamics (SPH) for the fluid and the Discrete Element Method (DEM) for the solid phase. The unresolved fluid…
We introduce SurfFlow, an open-source high-throughput workflow package designed for automated first-principles calculations of surface energies in arbitrary crystals. Our package offers a comprehensive solution capable of handling…
We discuss a unified mesoscale framework for the simulation of complex states of flowing matter across scales of motion which requires no explicit coupling between different macro-meso-micro levels. The idea is illustrated through selected…
Numerical simulation of fluids plays an essential role in modeling many physical phenomena, such as weather, climate, aerodynamics and plasma physics. Fluids are well described by the Navier-Stokes equations, but solving these equations at…
Interpretation of vibrational inelastic neutron scattering spectra of complex systems is frequently reliant on accompanying simulations from theoretical models. Ab-initio codes can routinely generate force constants, but additional steps…