Related papers: nekCRF: A next generation high-order reactive low …
Since proposed in the 70s, the Non-Equilibrium Green Function (NEGF) method has been recognized as a standard approach to quantum transport simulations. Although it achieves superiority in simulation accuracy, the tremendous computational…
We examine large-eddy-simulation modeling approaches and computational performance of two open-source computational fluid dynamics codes for the simulation of atmospheric boundary layer (ABL) flows that are of direct relevance to wind…
The accurate prediction of small scales in underresolved flows is still one of the main challenges in predictive simulations of complex configurations. Over the last few years, data-driven modeling has become popular in many fields as…
In this paper, an efficient high-order gas-kinetic scheme (EHGKS) is proposed to solve the Euler equations for compressible flows. We re-investigate the underlying mechanism of the high-order gas-kinetic scheme (HGKS) and find a new…
We present IncompressibleNavierStokes.jl, an open-source Julia package for solving the incompressible Navier--Stokes equations on staggered Cartesian grids. The package features matrix-free, hardware-agnostic kernels that are compiled from…
The ATLAS experiment at the Large Hadron Collider has a broad physics programme ranging from precision measurements to direct searches for new particles and new interactions, requiring ever larger and ever more accurate datasets of…
The ground state of second-quantized quantum chemistry Hamiltonians is key to determining molecular properties. Neural quantum states (NQS) offer flexible and expressive wavefunction ansatze for this task but face two main challenges:…
Nauticle is a general-purpose simulation tool for the flexible and highly configurable application of particle-based methods of either discrete or continuum phenomena. It is presented that Nauticle has three distinct layers for users and…
Chemical reactor networks (CRNs) enable simulations of combustion reactors with detailed chemical kinetics and strongly simplified flow structure. In this paper, the implementation of a reactor component with less idealized flow structure,…
This work is based on the seminar titled ``Resiliency in Numerical Algorithm Design for Extreme Scale Simulations'' held March 1-6, 2020 at Schloss Dagstuhl, that was attended by all the authors. Naive versions of conventional resilience…
Forecasting dynamical systems is of importance to numerous real-world applications. When possible, dynamical systems forecasts are constructed based on first-principles-based models such as through the use of differential equations. When…
This document is one of the deliverable reports created for the ESCAPE project. ESCAPE stands for Energy-efficient Scalable Algorithms for Weather Prediction at Exascale. The project develops world-class, extreme-scale computing…
Atmospheric models demand a lot of computational power and solving the chemical processes is one of its most computationally intensive components. This work shows how to improve the computational performance of the Multiscale Online…
Robust velocity and position estimation is crucial for autonomous robot navigation. The optical flow based methods for autonomous navigation have been receiving increasing attentions in tandem with the development of micro unmanned aerial…
Understanding how atmospheric molecular clusters form and grow is key to resolving one of the biggest uncertainties in climate modelling: the formation of new aerosol particles. While quantum chemistry offers accurate insights into these…
This paper introduces the MAESTRO workflow, that enables the coupling of the PORTALS framework [P. Rodriguez-Fernandez et al, Nucl. Fusion 2024] with external solvers for the plasma equilibrium, pedestal physics, divertor constraints and…
Modelling interfacial dynamics with soluble surfactants in a multiphase system is a challenging task. Here, we consider the numerical approximation of a phase-field surfactant model with fluid flow. The nonlinearly coupled model consists of…
Probabilistic power flow (PPF) analysis is critical to power system operation and planning. PPF aims at obtaining probabilistic descriptions of the state of the system with stochastic power injections (e.g., renewable power generation and…
Achieving optimal program performance requires deep insight into the interaction between hardware and software. For software developers without an in-depth background in computer architecture, understanding and fully utilizing modern…
The US Department of Energy launched the Exascale Computing Project (ECP) in 2016 as part of a coordinated effort to achieve the next generation of high-performance computing (HPC) and to accelerate scientific discovery. The Exascale Proxy…