Related papers: From Electrons to Finite Elements: A Concurrent Mu…
This short paper presents the potential of using machine learning to predict materials behaviour in the context of hydrogen interaction with steel. Effort has been made to understand the quality, and amount of data needed to get improved…
Machine-learning interatomic potentials (MLIPs) offer a powerful avenue for simulations beyond length and timescales of ab initio methods. Their development for investigation of mechanical properties and fracture, however, is far from…
Partition of unity methods (PUM) are of domain decomposition type and provide the opportunity for multiscale and multiphysics numerical modeling. Within the PUM global-local enrichment scheme [1, 2] different physical models can exist to…
Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…
Coupling separately developed codes offers an attractive method for increasing the accuracy and fidelity of the computational models. Examples include the earth sciences and fusion integrated modeling. This paper describes the Framework…
Next-generation lithium-ion batteries with silicon anodes have positive characteristics due to higher energy densities compared to state-of-the-art graphite anodes. However, the large volume expansion of silicon anodes can cause high…
We discuss a unified mesoscale framework for the simulation of complex states of flowing matter across scales of motion which requires no explicit coupling between different macro-meso-micro levels. The idea is illustrated through selected…
A finite element simulation of the mechanical behaviour of woven textile materials at the scale of individual fibers is proposed in this paper. The aim of the simulation is to understand and identify phenomena involved at different scales…
Continuum solvation models are becoming increasingly relevant in condensed matter simulations, allowing to characterize materials interfaces in the presence of wet electrified environments at a reduced computational cost with respect to all…
In this paper we present a fully-coupled, two-scale homogenization method for dynamic loading in the spirit of FE$^2$ methods. The framework considers the balance of linear momentum including inertia at the microscale to capture possible…
In this article, we present a new unified finite element method (UFEM) for simulation of general Fluid-Structure interaction (FSI) which has the same generality and robustness as monolithic methods but is significantly more computationally…
We present a computational approach for electronically correlated metallic surfaces and interfaces, which combines Density Functional and Dynamical Mean Field Theory using a multi-orbital perturbative solver for the many-body problem. Our…
We develop several configuration interaction approaches for characterizing the electronic structure of an adsorbate on a metal surface (at least in model form). When one can separate adsorbate from substrate, these methods can achieve a…
The purpose of this work is to investigate the behavior of Multiscale Finite Element type methods for advection-diffusion problems in the advection-dominated regime. We present, study and compare various options to address the issue of the…
We develop a multiscale hybrid scheme for simulations of soft condensed matter systems, which allows one to treat the system at the particle level in selected regions of space, and at the continuum level elsewhere. It is derived…
The development of numerical methods capable of simulating realistic materials with strongly correlated electrons, with controllable errors, is a central challenge in quantum many-body physics. Here we describe how a hybrid between…
In this paper, we consider numerical simulations of the nonlocal optical response of metallic nanostructure arrays inside a dielectric host, which is of particular interest to the nanoplasmonics community due to many unusual properties and…
We perform a systematic comparison of various numerical schemes for the approximation of interface problems. We consider unfitted approaches in view of their application to possibly moving configurations. Particular attention is paid to the…
In this paper, we present a multiscale method for simulations of the multicontinua unsaturated flow problems in heterogeneous fractured porous media. The mathematical model is described by the system of Richards equations for each continuum…
Many-electron correlation methods offer a systematic approach to predicting material properties with high precision. However, practically attaining accurate ground-state properties for bulk metals presents significant challenges. In this…