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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…

Chemical Physics · Physics 2024-10-30 Yuanheng Wang , Diptarka Hait , Pablo A. Unzueta , Juncheng Harry Zhang , Todd J. Martínez

It is well known that the number of particles should be scaled up to enable industrial scale simulation. The calculations are more computationally intensive when the motion of the surrounding fluid is considered. Besides the advances in…

Computational Physics · Physics 2014-07-28 Hao Zhang , F. Xavier Trias , Assensi Oliva , Dongmin Yang , Yuanqiang Tan , Shi Shu , Yong Sheng

This dissertation presents the design, implementation and evaluation of GPU-accelerated simulation frameworks for Evolutionary Spatial Cyclic Games (ESCGs), a class of agent-based models used to study ecological and evolutionary dynamics.…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-08-26 Louie Sinadjan

This work concerns the numerical simulation of the Vlasov-Poisson set of equations using semi- Lagrangian methods on Graphical Processing Units (GPU). To accomplish this goal, modifications to traditional methods had to be implemented.…

Plasma Physics · Physics 2013-01-25 M. Mehrenberger , C. Steiner , L. Marradi , N. Crouseilles , E. Sonnendrucker , B. Afeyan

We present a scheme for numerical simulations of collisionless self-gravitating systems which directly integrates the Vlasov--Poisson equations in six-dimensional phase space. By the results from a suite of large-scale numerical…

Instrumentation and Methods for Astrophysics · Physics 2015-06-05 Kohji Yoshikawa , Naoki Yoshida , Masayuki Umemura

The fast multipole method (FMM) has received growing attention in the beam physics simulation. In this study, we formulate an interpolation-based FMM for the computation of the relativistic space-charge field. Different to the…

Computational Physics · Physics 2023-07-19 Yi-Kai Kan , Franz X. Kärtner , Sabine Le Borne , Jens-Peter M. Zemke

The dynamics of collisionless plasmas can be modelled by the Vlasov-Maxwell system of equations. An Eulerian approach is needed to accurately describe processes that are governed by high energy tails in the distribution function, but is of…

GPUs have significantly accelerated first-order methods for large-scale optimization, especially in continuous optimization. However, this success has not transferred cleanly to problems with discrete variables, combinatorial structure, and…

Machine Learning · Computer Science 2026-05-22 Jiachang Liu , Andrea Lodi

A basic model for describing plasma dynamics is given by the Euler-Maxwell system, in which compressible ion and electron fluids interact with their own self-consistent electromagnetic field. In this paper we consider the "one-fluid"…

Analysis of PDEs · Mathematics 2017-05-24 Yu Deng , Alexandru D. Ionescu , Benoit Pausader

The time evolution of a collisionless plasma is modeled by the Vlasov-Maxwell system which couples the Vlasov equation (the transport equation) with the Maxwell equations of electrodynamics. We only consider a 'two-dimensional' version of…

Optimization and Control · Mathematics 2021-03-02 Jörg Weber

Emerging new technologies in plasma simulations allow tracking billions of particles while computing their radiative spectra. We present a visualization of the relativistic Kelvin-Helmholtz Instability from a simulation performed with the…

Plasma Physics · Physics 2014-07-01 Axel Huebl , David Pugmire , Felix Schmitt , Richard Pausch , Michael Bussmann

We study parallel particle-in-cell (PIC) methods for low-temperature plasmas (LTPs), which discretize kinetic formulations that capture the time evolution of the probability density function of particles as a function of position and…

Computational Engineering, Finance, and Science · Computer Science 2025-08-12 James Almgren-Bell , Nader Al Awar , Dilip S Geethakrishnan , Milos Gligoric , George Biros

The numerical simulation of multiphase flows involving dispersed components with large scale disparities, such as the collisions between millimeter-sized bubbles and micron-sized mineral particles in flotation, poses a significant…

Fluid Dynamics · Physics 2026-05-21 Linfeng Jiang , Enrico Calzavarini , Dominik Krug

High-speed chemically active flows present significant computational challenges due to their disparate space and time scales, where stiff chemistry often dominates simulation time. While modern supercomputing scientific codes achieve…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-11-04 Anthony Carreon , Jagmohan Singh , Shivank Sharma , Shuzhi Zhang , Venkat Raman

Current GPU-accelerated supercomputers promise to enable large-scale simulations of turbulent flows. Lattice Boltzmann Methods (LBM) are particularly well-suited to fulfilling this promise due to their intrinsic compatibility with highly…

Computational Physics · Physics 2025-06-30 Adrian Kummerländer , Fedor Bukreev , Yuji Shimojima , Shota Ito , Mathias J. Krause

This perspective paper deals with an overview of particle-in-cell / Monte Carlo collision models applied to different plasma-propulsion configurations and scenarios, from electrostatic (E x B and pulsed arc) devices to electromagnetic (RF…

Plasma Physics · Physics 2023-04-12 F. Taccogna , F. Cichocki , D. Eremin , G. Fubiani , L. Garrigues

The phase-field method has become a useful tool for the simulation of classical metallurgical phase transformations as well as other phenomena related to materials science. The thermodynamic consistency that forms the basis of these…

Quantum particle simulations have largely been based on time-independent, split-operator schemes in which kinetic and potential operators are interwoven to provide accurate approximations to system dynamics. These simulations can be very…

Quantum Physics · Physics 2016-01-26 Andrew T. Sornborger , Phillip Stancil , Michael Geller

Simulating hybrid magnonic quantum systems remains a challenge due to the large disparity between the timescales of the two systems. We present a massively parallel GPU-based simulation framework that enables fully coupled, large-scale…

There exists an increasing interest for using immersed boundary methods (IBMs) (Peskin 2000) to model moving objects in computational fluid dynamics. Indeed, this approach is particularly efficient, because the fluid mesh does not require…

Computational Physics · Physics 2019-04-04 Joel Beny , Jonas Latt