Related papers: Formulation and Analysis of Blended Atomistic to H…
We consider a 1D periodic atomistic model, for which we formulate and analyze an adaptive variant of a quasicontinuum method. We establish a posteriori error estimates for the energy norm and for the energy, based on a posteriori residual…
The numerical complex coupled-mode method used in a metal thin-film optic element is applied to a planar multilayer optical waveguide. All modes are required to satisfy Helmholtz Vectorial equation in an optical waveguide including bound…
A heterogeneous Cauchy elastic material may display micromechanical effects that can be modeled in a homogeneous equivalent material through the introduction of higher-order elastic continua. Asymptotic homogenization techniques provide an…
Modeling crack initiation and propagation in brittle materials is of great importance to be able to predict sudden loss of load-carrying capacity and prevent catastrophic failure under severe dynamic loading conditions. Second-order…
We propose an Extended Hybrid High-Order scheme for the Poisson problem with solution possessing weak singularities. Some general assumptions are stated on the nature of this singularity and the remaining part of the solution. The method is…
Modeling complex physical systems such as they arise in civil engineering applications requires finding a trade-off between physical fidelity and practicality. Consequently, deviations of simulation from measurements are ubiquitous even…
A continuous-time path integral Quantum Monte Carlo method using the directed-loop algorithm is developed to simulate the Anderson single-impurity model in the occupation number basis. Although the method suffers from a sign problem at low…
This article focuses on the development of high-order energy stable schemes for the multi-length-scale incommensurate phase-field crystal model which is able to study the phase behavior of aperiodic structures. These high-order schemes…
This article focuses on the development of high-order energy stable schemes for the multi-length-scale incommensurate phase-field crystal model which is able to study the phase behavior of aperiodic structures. These high-order schemes…
One dimensional (1D) simulations of the flow and flooding of open channels are known to be inaccurate as the flow is multi-dimensional in nature, especially at the flooded regions. However, multi-dimensional simulations, even in two…
Many processes of scientific and technological interest are characterized by time scales that render their simulation impossible if one uses present day simulation capabilities. To overcome this challenge a variety of enhanced simulation…
Amorphous molecular solids offer a promising alternative to inorganic semiconductors, owing to their mechanical flexibility and solution processability. The packing structure of these materials plays a crucial role in determining their…
Modelling random dynamical systems in continuous time, diffusion processes are a powerful tool in many areas of science. Model parameters can be estimated from time-discretely observed processes using Markov chain Monte Carlo (MCMC) methods…
A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron correlation in solving quantum chemistry…
We extend the recently introduced phaseless auxiliary-field quantum Monte Carlo (QMC) approach to any single-particle basis, and apply it to molecular systems with Gaussian basis sets. QMC methods in general scale favorably with system…
We show that the correspondence between quantum and classical mechanics can be tuned by varying the coupling strength between the cavity modes and an atom or a molecule. In the acceleration gauge the cavity-matter system is represented by…
In this study, we consider a numerical implementation of the nonlinear Rosenbluth-Trubnikov collision operator for particle simulations in plasma physics in the framework of the finite element method (FEM). The relevant particle evolution…
Material properties controlled by evolving defect structures, such as mechanical response, often involve processes spanning many length and time scales which cannot be modeled using a single approach. We present a variety of new results…
The matching of multiple objects (e.g. shapes or images) is a fundamental problem in vision and graphics. In order to robustly handle ambiguities, noise and repetitive patterns in challenging real-world settings, it is essential to take…
An important yet challenging aspect of atomistic materials modeling is reconciling experimental and computational results. Conventional approaches involve generating numerous configurations through molecular dynamics or Monte Carlo…