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We present a combination of the incremental expansion of potential energy surfaces (PESs), known as n-mode expansion, with the incremental evaluation of the electronic energy in a many-body approach. The application of semi-local…
We present the Multi-Particle-Collision (MPC) dynamics approach to simulate properties of low-dimensional systems. In particular, we illustrate the method for a simple model: a one-dimensional gas of point particles interacting through…
Particle-in-cell methods with stochastic collision models are commonly used to simulate collisional plasma dynamics, with applications ranging from hypersonic flight to semiconductor manufacturing. Code verification of such methods is…
This paper presents the RBG-Maxwell framework, a relativistic collisional plasma simulator on GPUs. We provide detailed discussions on the fundamental equations, numerical algorithms, implementation specifics, and key testing outcomes. The…
The prediction of the effective elastic properties of polymer bonded explosives using direct numerical simulations is computationally expensive because of the high volume fraction of particles in these particulate composites ($\sim$0.90)…
The density functional theory (DFT) in electronic structure calculations can be formulated as either a nonlinear eigenvalue or direct minimization problem. The most widely used approach for solving the former is the so-called…
This work describes a novel simulation approach that combines machine learning and device modelling simulations. The device simulations are based on the quantum mechanical non-equilibrium Greens function (NEGF) approach and the machine…
We present a coarse-grid projection (CGP) method for accelerating incompressible flow computations, which is applicable to methods involving Poisson equations as incompressibility constraints. The CGP methodology is a modular approach that…
Since the advent of mesh-free methods as a tool for the numerical analysis of systems of Partial Differential Equations (PDEs), many variants of differential operator approximation have been proposed. In this work, we propose a local…
The numerical integration of stochastic trajectories to estimate the time to pass a threshold is an interesting physical quantity, for instance in Josephson junctions and atomic force microscopy, where the full trajectory is not accessible.…
Modern graphics processing units (GPUs) provide impressive computing resources, which can be accessed conveniently through the CUDA programming interface. We describe how GPUs can be used to considerably speed up molecular dynamics (MD)…
We accelerate many-flavor lattice QCD simulations using multiple GPUs. Multiple pseudo-fermion fields are introduced additively and independently for each flavor in the many-flavor HMC algorithm. Using the independence of each…
We present a GPU-accelerated version of the real-space SPARC electronic structure code for performing Kohn-Sham density functional theory calculations within the local density and generalized gradient approximations. In particular, we…
The Fast Multipole Method (FMM) for the Poisson equation is extended to the case of non-axisymmetric problems in an axisymmetric domain, described by cylindrical coordinates. The method is based on a Fourier decomposition of the source into…
We review two common numerical schemes for Coulomb potential evaluation that differ only in their radial part of the solutions in the spherical harmonic expansion (SHE). One is based on finite-difference method (FDM) while the other is…
We present computational performance comparisons of gas-solid simulations performed on current CPU and GPU architectures using MFiX Exa, a CFD-DEM solver that leverages hybrid CPU+GPU parallelism. A representative fluidized bed simulation…
Consistency models (CMs) offer faster sampling than traditional diffusion models, but their training is resource-intensive. For example, as of 2024, training a state-of-the-art CM on CIFAR-10 takes one week on 8 GPUs. In this work, we…
High-order Discontinuous Galerkin (DG) methods offer excellent accuracy for turbulent flow simulations, especially when implemented on GPU-oriented architectures that favor very high polynomial orders. On modern GPUs, high-order polynomial…
Models of Stellar Population Synthesis (SPS) provide a predictive framework for the spectral energy distribution (SED) of a galaxy. SPS predictions can be computationally intensive, creating a bottleneck for attempts to infer the physical…
Maxwell equations describe the propagation of electromagnetic waves and are therefore fundamental to understanding many problems encountered in the study of antennas and electromagnetics. The aim of this paper is to propose and analyse an…