Related papers: Modeling Complex Multiphysics Systems with Discret…
A discrete-element method (DEM) assembly of virtual particles is calibrated to approximate the behavior of a natural sand in undrained loading. The particles are octahedral, bumpy clusters of spheres that are compacted into assemblies of…
This study established a quantum-classical hybrid framework that integrates quantum computing paradigm with meshfree finite particle method. By harnessing quantum superposition and entanglement, it hybridized the critical computational…
Discrete Fracture and Matrix (DFM) models describe fractured porous media as complex sets of 2D planar polygons embedded in a 3D matrix representing the surrounding porous medium. The numerical simulation of the flow in a DFM requires the…
In this work, we introduce a time memory formalism in poroelasticity model that couples the pressure and displacement. We assume this multiphysics process occurs in multicontinuum media. The mathematical model contains a coupled system of…
In this paper, we introduce the Phantom Domain Finite Element Method (PDFEM), a novel computational approach tailored for the efficient analysis of heterogeneous and composite materials. Inspired by fictitious domain methods, this method…
This study employed an artificial intelligence-enhanced molecular simulation framework to enable efficient Path Integral Molecular Dynamics (PIMD) simulations. Owing to its modular architecture and high-throughput capabilities, the…
In this paper we consider the numerical upscaling of the Brinkman equation in the presence of high-contrast permeability fields. We develop and analyze a robust and efficient Generalized Multiscale Finite Element Method (GMsFEM) for the…
A novel, particle based, probabilistic approach for the simulation of cloud microphysics is proposed, which is named the Super-Droplet Method (SDM). This method enables accurate simulation of cloud microphysics with less demanding cost in…
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…
We demonstrate that Widom's particle insertion technique provides a convenient and efficient method to determine the effective pair interaction between complex, composite soft-matter particles in the zero-density limit. By means of three…
In this paper we present a high-order kernel method for numerically solving diffusion and reaction-diffusion partial differential equations (PDEs) on smooth, closed surfaces embedded in $\mathbb{R}^d$. For two-dimensional surfaces embedded…
This paper presents a novel approach for solving fourth-order phase-field models in brittle fracture mechanics using the Interior Penalty Finite Element Method (IP-FEM). The fourth-order model improves numerical stability and accuracy…
Simulating warm dense matter that undergoes a wide range of temperatures and densities is challenging. Predictive theoretical models, such as quantum-mechanics-based first-principles molecular dynamics (FPMD), require a huge amount of…
Combining classical density functional theory (cDFT) with quantum mechanics (QM) methods offers a computationally efficient alternative to traditional QM/molecular mechanics (MM) approaches for modeling mixed quantum-classical systems at…
The Finite Element Method (FEM) is the gold standard for spatial discretization in numerical simulations for a wide spectrum of real-world engineering problems. Prototypical areas of interest include linear heat transfer and linear…
In this paper, we propose a multiscale method for the Darcy-Forchheimer model in highly heterogeneous porous media. The problem is solved in the framework of generalized multiscale finite element methods (GMsFEM) combined with a multipoint…
The Finite element method (FEM) has long served as the computational backbone for topology optimization (TO). However, for designing structures undergoing large deformations, conventional FEM-based TO often exhibits numerical instabilities…
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…
Computing finite temperature properties of a quantum many-body system is key to describing a broad range of correlated quantum many-body physics from quantum chemistry and condensed matter to thermal quantum field theories. Quantum…
A three-dimensional Multiphysics Lattice Discrete Particle Model (M-LDPM) framework is formulated to investigate the fracture permeability behavior of shale. The framework features a dual lattice system mimicking the mesostructure of the…