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We have recently carried out a computational campaign to investigate a model of coronal heating in three-dimensions using reduced magnetohydrodynamics (RMHD). Our code is built on a conventional scheme using the pseudo-spectral method, and…
In early Solar System numerical simulations, where chaos is a primary driver, it is difficult to explore parameter space in a systematic way. In such simulations, stable configurations are hard to come by, and often require special…
We present a novel, GPU-optimized algorithm for particle-mesh interactions in grid-based hydrodynamics simulations, designed for massively parallel architectures. This approach overcomes the inefficiency of particle neighbour searches or…
We describe source code level parallelization for the {\tt kira} direct gravitational $N$-body integrator, the workhorse of the {\tt starlab} production environment for simulating dense stellar systems. The parallelization strategy, called…
We present direct astrophysical N-body simulations with up to a few million bodies using our parallel MPI/CUDA code on large GPU clusters in China, Ukraine and Germany, with different kinds of GPU hardware. These clusters are directly…
This paper presents a novel approach for accelerating n-body simulations by integrating a physics-informed graph neural networks (GNN) with traditional numerical methods. Our method implements a leapfrog-based simulation engine to generate…
We present a GPU-accelerated version of the real-space SPARC electronic structure code for performing hybrid functional calculations in generalized Kohn-Sham density functional theory. In particular, we develop a batch variant of the…
REBOUND is a new multi-purpose N-body code which is freely available under an open-source license. It was designed for collisional dynamics such as planetary rings but can also solve the classical N-body problem. It is highly modular and…
We present SuperConga, an open-source framework for simulating equilibrium properties of unconventional and ballistic singlet superconductors, confined to two-dimensional (2D) mesoscopic grains in a perpendicular external magnetic field, at…
We provide introductory explanations and illustrations of the $N$-body hydrodynamics code Charm N-body GrAvity solver (ChaNGa). ChaNGa simulates the gravitational motion and gas dynamics of matter in space, with the goal of modeling…
In this paper a new scalable hydrodynamic code GPUPEGAS (GPU-accelerated PErformance Gas Astrophysic Simulation) for simulation of interacting galaxies is proposed. The code is based on combination of Godunov method as well as on the…
The increasing complexity and scale of cosmological N-body simulations, driven by astronomical surveys like Euclid, call for a paradigm shift towards more sustainable and energy-efficient high-performance computing (HPC). The rising energy…
Molecular dynamics (MD) simulation with modified Brenner's reactive empirical bond order (REBO) potential is a powerful tool to investigate plasma wall interaction on divertor plates in a nuclear fusion device. However, MD simulation box's…
We present a Fortran 95 code for simulating the evolution of astrophysical systems using particles to represent the underlying fluid flow. The code is designed to be versatile, flexible and extensible, with modular options that can be…
A fifth-order implicit Runge-Kutta method and two fourth-order exponential integration methods equipped with Krylov subspace approximations were implemented for the GPU and paired with the analytical chemical kinetic Jacobian software…
We discuss the cosmological simulation code GADGET-2, a new massively parallel TreeSPH code, capable of following a collisionless fluid with the N-body method, and an ideal gas by means of smoothed particle hydrodynamics (SPH). Our…
We present cuGUGA, an operator-direct graphical unitary group approach (GUGA) configuration interaction (CI) solver in a spin-adapted configuration state function (CSF) basis. Dynamic-programming walk counts provide constant-time CSF…
We present new almost time-reversible integrators for solution of planetary systems consisting of "planets" and a dominant mass ("star"). The algorithms can be considered adaptive generalizations of the Wisdom--Holman method, in which all…
We present a new very fast tree-code which runs on massively parallel Graphical Processing Units (GPU) with NVIDIA CUDA architecture. The tree-construction and calculation of multipole moments is carried out on the host CPU, while the force…
Efficient hybrid DFT simulations of solid state materials would be extremely beneficial for computational chemistry and materials science, but is presently bottlenecked by difficulties in computing Hartree-Fock (HF) exchange with plane wave…