Related papers: From Electrons to Finite Elements: A Concurrent Mu…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…
Rapid solidification leads to unique microstructural features, where a less studied topic is the formation of various crystalline defects, including high dislocation densities, as well as gradients and splitting of the crystalline…
Theoretical models for the liquid-vapor and metal-nonmetal transitions of alkali fluids are investigated. Mean-field models are considered first but shown to be inadequate. An alternate approach is then studied in which each statistical…
In the last decade there has been a breakthrough in the construction of theories leading to models for the simulation of atomic scale processes in steel. In this paper the theory is described and developed and used to demonstrate…
The complexity is increasing rapidly in many areas of the automotive industry. The design of an automobile involves many different engineering disciplines, e. g., mechanical, electrical, and software engineering. The software of a vehicle…
The performance evaluation of a potentially unstable slope involves two key components: the initiation of the slope failure and the post-failure runout. The Finite Element Method (FEM) excels at modeling the initiation of instability but…
In this work, we introduce a new algorithm for N-to-M checkpointing in finite element simulations. This new algorithm allows efficient saving/loading of functions representing physical quantities associated with the mesh representing the…
Artifacts arise in the simulations of electrolytes using periodic boundary conditions (PBC). We show the origin of these artifacts are the periodic image charges and the constraint of charge neutrality inside the simulation box, both of…
Friction between ordered, atomically smooth surfaces at the nanoscale (nanofriction) is often governed by stick-slip processes. To test long-standing atomistic models of such processes, we implement a synthetic nanofriction interface…
In this paper, a methodology for fine scale modeling of large scale structures is proposed, which combines the variational multiscale method, domain decomposition and model order reduction. The influence of the fine scale on the coarse…
Simulations of magnetization dynamics in a multiscale environment enable rapid evaluation of the Landau-Lifshitz-Gilbert equation in a mesoscopic sample with nanoscopic accuracy in areas where such accuracy is required. We have developed a…
Interactions between quantum particles, such as electrons, are the source of important effects, ranging from superconductivity, to the formation of molecular bonds, or the stability of elementary compounds at high-energies. In this article,…
Amorphous solids form an enormous and underutilized class of materials. In order to drive the discovery of new useful amorphous materials further we need to achieve a closer convergence between computational and experimental methods. In…
This manuscript presents the Quantum Finite Element Method (Q-FEM) developed for use in noisy intermediate-scale quantum (NISQ) computers and employs the variational quantum linear solver (VQLS) algorithm. The proposed method leverages the…
Microscopic models of the interaction between grain boundaries (GBs) and both dislocations and cracks are of importance in understanding the role of microstructure in altering the mechanical properties of a material. A recently developed…
Mixed finite element methods are considered for a ferrofluid flow model with magnetization paralleled to the magnetic field. The ferrofluid model is a coupled system of the Maxwell equations and the incompressible Navier-Stokes equations.…
With the aim of establishing a framework to efficiently perform the practical application of quantum chemistry simulation on near-term quantum devices, we envision a hybrid quantum--classical framework for leveraging problem decomposition…
In this paper, gradient-based optimization methods are combined with finite-element modeling for improving electric devices. Geometric design parameters are considered by affine decomposition of the geometry or by the design element…
We propose a numerical methodology for the simultaneous numerical simulation of four states of matter; gas, liquid, elastoplastic solids and plasma. The distinct, interacting physical processes are described by a combination of…
In the present work, the evolution of damage in periodic composite materials is investigated through a novel finite element-based multiscale computational approach. The methodology is developed by means of the original combination of…