Related papers: nekCRF: A next generation high-order reactive low …
Liquid crystals offer several advantages as solvents for molecules used for nuclear magnetic resonance quantum computing (NMRQC). The dipolar coupling between nuclear spins manifest in the NMR spectra of molecules oriented by a liquid…
The aim of this work is to further expand the capability of the coarse-grid Computational Fluid Dynamics (CFD) approach, SubChCFD, to effectively simulate transient and buoyancy-influenced flows, which are critical in accident analyses of…
Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, and…
Detailed chemistry-based computational fluid dynamics (CFD) simulations are computationally expensive due to the solution of the underlying chemical kinetics system of ordinary differential equations (ODEs). Here, we introduce a novel…
Quantum chemical calculations on atomistic systems have evolved into a standard approach to study molecular matter. These calculations often involve a significant amount of manual input and expertise although most of this effort could be…
High-fidelity flow simulations are indispensable when analyzing systems exhibiting multiphase flow phenomena. The accuracy of multiphase flow simulations is strongly contingent upon the finest mesh resolution used to represent the…
In general-purpose particle detectors, the particle-flow algorithm may be used to reconstruct a comprehensive particle-level view of the event by combining information from the calorimeters and the trackers, significantly improving the…
This paper explores strategies to transform an existing CPU-based high-performance computational fluid dynamics solver, HyPar, for compressible flow simulations on emerging exascale heterogeneous (CPU+GPU) computing platforms. The…
As GPU-accelerated mathematical programming techniques mature, there is growing interest in utilizing them to address the computational challenges of power system optimization. This paper introduces ExaModelsPower.jl, an open-source…
Super-resolution (SR) techniques based on deep learning have recently emerged as a promising approach to enhance the spatial resolution of computational fluid dynamics simulations while containing computational cost. In this paper, we…
Quantum computing (QC) provides a promising avenue toward enabling quantum chemistry calculations, which are classically impossible due to a computational complexity that increases exponentially with system size. As fully fault-tolerant…
Numerical simulations of multidimensional astrophysical fluids present considerable challenges. However, the development of exascale computing has significantly enhanced computational capabilities, motivating the development of new codes…
This work discusses the performance of a modern numerical scheme for fluid dynamical problems on modern high-performance computing architectures. Our code implements a spatial nodal discontinuous Galerkin scheme that we test up to an order…
The Non-Equilibrium Green's Function (NEGF) method combined with ab initio calculations has been widely used to study charge transport in molecular junctions. However, the significant computational demands of high-resolution calculations…
Deploying new supercomputers requires testing and evaluation via application codes. Portable, user-friendly tools enable evaluation, and the Multicomponent Flow Code (MFC), a computational fluid dynamics (CFD) code, addresses this need. MFC…
The Molten Salt Fast Reactor (MSFR) has the particularity that the coolant is also the fuel, which tightens the coupling between neutronics and thermal hydraulics as the fuel circulates through the primary system. Therefore, developing…
A fully implicit high-order preconditioned flux reconstruction/correction procedure via reconstruction (FR/CPR) method is developed to solve the compressible Navier-Stokes equations at low Mach numbers. A dual-time stepping approach with…
Computational Fluid Dynamics (CFD) simulation by the numerical solution of the Navier-Stokes equations is an essential tool in a wide range of applications from engineering design to climate modeling. However, the computational cost and…
We have developed a hypersonic high-order, high-performance code (H$^3$PC) utilizing the ``Trixi.jl" framework in order to simulate both non-reactive and chemically reactive compressible Euler and Navier-Stokes equations for complex…
The age of exascale computing has arrived and the risks associated with neutron and other atmospheric radiation are becoming more critical as the computing power increases, hence, the expected Mean Time Between Failures will be reduced…