计算物理
The modeling and simulation of multiphase fluid flow receive significant attention in reservoir engineering. Many time discretization schemes for multiphase flow equations are either explicit or semi-implicit, relying on the decoupling…
We propose a family of numerical solvers for the nonrelativistic Newton--Lorentz equation in kinetic plasma simulations. The new solvers extend the standard 4-step Boris procedure, which has second-order accuracy in time, in three ways.…
The rapid development of general-purpose computing on graphics processing units (GPGPU) is allowing the implementation of highly-parallelized Monte Carlo simulation chains for particle physics experiments. This technique is particularly…
Machine learning potentials (MLPs) have advanced rapidly and show great promise to transform molecular dynamics (MD) simulations. However, most existing software tools are tied to specific MLP architectures, lack integration with standard…
We have developed a multi-GPU version of the quasiparticle self-consistent $GW$ (QSGW), a cutting-edge method for describing electronic excitations in a first-principles approach. While the QSGW calculation algorithm is inherently…
Metal hydrogen exhibiting electron delocalization properties has been recognized as an important prospect for achieving controlled nuclear fusion, but the extreme pressure conditions required exceeding hundreds of GPa remain a daunting…
This paper extends energy flux methods to handle three-dimensional ocean acoustic environments, the implemented solution captures horizontally refracted incoherent acoustic intensity, and its required computational effort is predominantly…
The rise of deep learning challenges the longstanding scientific ideal of insight - the human capacity to understand phenomena by uncovering underlying mechanisms. In many modern applications, accurate predictions no longer require…
To overcome the communication bottlenecks observed in state-of-the-art parallel time-dependent flow solvers at extreme scales, an asynchronous computing approach that relaxes communication and synchronization at a mathematical level was…
This work presents an open-source interface that couples the viscoplastic self-consistent (VPSC) model capable of simulating anisotropic creep and irradiation growth in polycrystalline materials with the finite element solver Code_Aster.…
This paper presents a heterogeneous adaptive mesh refinement (AMR) framework for efficient simulation of moderately stiff reactive problems. This framework features an elaborate subcycling-in-time algorithm along with a specialized…
Integrating microbial activity into underground hydrogen storage models is crucial for simulating long-term reservoir behavior. In this work, we present a coupled framework that incorporates bio-geochemical reactions and compositional flow…
Many materials's properties and phase boundaries are generally not well known under extreme pressure and temperature conditions. This is a consequence of the scarcity of experimental information and the difficulty of extrapolating…
Understanding the properties of charge dynamics is crucial to many practical applications, such as electrochemical energy devices and transmembrane ion channels. This work proposes a Maxwell-Amp\`{e}re Nernst-Planck (MANP) framework for the…
We present a new method to couple the Direct Simulation Monte Carlo (DSMC) algorithm with molecular dynamics (MD). The coupling approach generalizes prior coupling methods using a cell-based decision. The approach is supported by a lifting…
The accurate calculation of phonons and vibrational spectra remains a significant challenge, requiring highly precise evaluations of interatomic forces. Traditional methods based on the quantum description of the electronic structure, while…
In scientific computation, it is often necessary to calculate higher-order derivatives of a function. Currently, two primary methods for higher-order automatic differentiation exist: symbolic differentiation and algorithmic automatic…
Monte Carlo / Dynamic Code (MC/DC) is a portable Monte Carlo neutron transport package for rapid numerical methods exploration in heterogeneous and HPC contexts, developed under the auspices of the Center for Exascale Monte Carlo Neutron…
According to the modern paradigms of software engineering, standard tasks are best accomplished by reusable open source libraries. We describe OpenOrbitalOptimizer: a reusable open source C++ library for the iterative solution of coupled…
The Monte Carlo Computational Summit was held on the campus of the University of Notre Dame in South Bend, Indiana, USA on 25--26 October 2023. The goals of the summit were to discuss algorithmic and software alterations required for…