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With the emergence of new high-performance computing (HPC) accelerators, such as Nvidia and AMD GPUs, efficiently targeting diverse hardware architectures has become a major challenge for HPC application developers. The increasing hardware…
Simulating large-scale microswimmer dynamics in viscous fluid poses significant challenges due to the coupled high spatial and temporal complexity. Conventional high-performance computing (HPC) methods often address these two dimensions in…
RPYFMM is a software package for the efficient evaluation of the potential field governed by the Rotne-Prager-Yamakawa (RPY) tensor interactions in biomolecular hydrodynamics simulations. In our algorithm, the RPY tensor is decomposed as a…
Molecular dynamics (MD) simulations have transformed our understanding of the nanoscale, driving breakthroughs in materials science, computational chemistry, and several other fields, including biophysics and drug design. Even on exascale…
Accurately capturing the three dimensional power distribution within a reactor core is vital for ensuring the safe and economical operation of the reactor, compliance with Technical Specifications, and fuel cycle planning (safety, control,…
We present the first quantum-centric simulations of noncovalent interactions using a supramolecular approach. We simulate the potential energy surfaces (PES) of the water and methane dimers, featuring hydrophilic and hydrophobic…
We present a cross-architecture high-order heterogeneous Navier-Stokes simulation solver, XFluids, for compressible reacting multicomponent flows on different platforms. The multi-component reacting flows are ubiquitous in many scientific…
At high Reynolds numbers, the use of explicit in time compressible flow simulations with spectral/$hp$ element discretization can become significantly limited by time step. To alleviate this limitation we extend the capability of the…
This article introduces a highly parallel algorithm for molecular dynamics simulations with short-range forces on single node multi- and many-core systems. The algorithm is designed to achieve high parallel speedups for strongly…
The computational efficiency of a state of the art ab initio quantum transport (QT) solver, capable of revealing the coupled electro-thermal properties of atomically-resolved nano-transistors, has been improved by up to two orders of…
We present a detailed theory for the total reaction rate constant of a composite core-shell nanoreactor, consisting of a central solid core surrounded by a hydrogel layer of variable thickness, where a given number of small catalytic…
We report the quantum computing of reacting flows by simulating the Hamiltonian dynamics. The scalar transport equation for reacting flows is transformed into a Hamiltonian system, mapping the dissipative and non-Hermitian problem in…
Using modern methods of reactor physics we have performed full-scale calculations of the natural reactor Oklo. For reliability we have used recent version of two Monte Carlo codes: Russian code MCU REA and world wide known code MCNP (USA).…
The present paper investigates high performance computing abilities of OpenFOAM for a low Reynolds number ($Re_D=2000$) axisymmetric jet subject to multiple zero net mass flux (ZNMF) actuators. First, parallel performance of OpenFOAM is…
A fast and accurate computational scheme for simulating nonlinear dynamic systems is presented. The scheme assumes that the system can be represented by a combination of components of only two different types: first-order low-pass filters…
Strongly-correlated quantum many-body systems exhibits a variety of exotic phases with long-range quantum correlations, such as spin liquids and supersolids. Despite the rapid increase in computational power of modern computers, the…
Designing efficient cooling systems for integrated circuits (ICs) relies on a deep understanding of the electro-thermal properties of transistors. To shed light on this issue in currently fabricated FinFETs, a quantum mechanical solver…
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…
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…
This paper reports large-scale direct numerical simulations of homogeneous-isotropic fluid turbulence, achieving sustained performance of 1.08 petaflop/s on gpu hardware using single precision. The simulations use a vortex particle method…