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Simulation is a powerful tool to better understand physical systems, but generally requires computationally expensive numerical methods. Downstream applications of such simulations can become computationally infeasible if they require many…
This study presents an innovative direct numerical simulation approach for complex particle systems with irregular shapes and large numbers. Using partially saturated methods, it accurately models arbitrary shapes, albeit at considerable…
The diffuse medium in and around galaxies can exist in a multi-phase state: small, cold gas clouds contributing significantly to the total mass embedded in pressure equilibrium with a hotter, more diffuse volume-filling component. Modeling…
The sample-based quantum diagonalization (SQD) method shows great promise in quantum-centric simulations of ground state energies in molecular systems. Inclusion of solute-solvent interactions in simulations of electronic structure is…
Simulation of materials at the atomistic level is an important tool in studying microscopic structure and processes. The atomic interactions necessary for the simulation are correctly described by Quantum Mechanics. However, the…
In this paper, we present an efficient Particle-In-Cell algorithm for the simulation of the three dimensional Vlasov-Poisson system in the presence of a strong external magnetic field. When the intensity of the magnetic field is…
We introduce an efficient method to simulate dynamics of an interacting quantum impurity coupled to non-interacting fermionic reservoirs. Viewing the impurity as an open quantum system, we describe the reservoirs by their Feynman-Vernon…
Models for finite-rate-chemistry in underresolved flows still pose one of the main challenges for predictive simulations of complex configurations. The problem gets even more challenging if turbulence is involved. This work advances the…
Quantum computers have the potential to efficiently simulate the dynamics of many interacting quantum particles, a classically intractable task of central importance to fields ranging from chemistry to high-energy physics. However,…
An effective computer program for three dimensional relativistic hydrodynamical model has been developed. It implements a new approach to the early hot phase of relativistic heavy-ion collisions. The computer program simulates time-space…
Supersonic combustion plays a vital role in various applications, including scramjets, dual-mode ramjets, and pulse detonation engines. However, the flame characteristics can vary significantly, depending on the application. To model…
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…
Particle-In-Cell (PIC) methods are frequently used for kinetic, high-fidelity simulations of plasmas. Implicit formulations of PIC algorithms feature strong conservation properties, up to numerical round-off errors, and are not subject to…
Quantum chemistry and materials science are among the most promising areas for demonstrating algorithmic quantum advantage and quantum utility due to their inherent quantum mechanical nature. Still, large-scale simulations of quantum…
In low-temperature high-density plasmas quantum effects of the electrons are becoming increasingly important. This requires the development of new theoretical and computational tools. Quantum Monte Carlo methods are among the most…
Numerical simulations have played a vital role in the design of modern combustion systems. Over the last two decades, the focus of research has been on the development of the large eddy simulation (LES) approach, which leveraged the vast…
This paper introduces a methodology for identifying and simulating financial and economic systems using stochastically structured reservoir computers (SSRCs). The framework combines structure-preserving embeddings with graph-informed…
Validity of fluid models breaks down for non-thermal or weakly collisional plasmas which often occur e.g. in the solar wind. In these regimes one has to resort to modelling through the first-principle Vlasov-Maxwell system, but its…
Quantum computing has recently exhibited great potentials in predicting chemical properties for various applications in drug discovery, material design, and catalyst optimization. Progress has been made in simulating small molecules, such…
This paper presents our work on simulation of large-scale reservoir models on IBM Blue Gene/Q and studying the scalability of our parallel reservoir simulators. An in-house black oil simulator has been implemented. It uses MPI for…