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The numerical analysis of elastic wave propagation in unbounded media may be difficult to handle due to spurious waves reflected at the model artificial boundaries. Several sophisticated techniques such as nonreflecting boundary conditions,…
This paper presents a 3D mesh adaptivity strategy on unstructured tetrahedral meshes by a posteriori error estimates based on metrics, studied on the case of a nonlinear finite element minimization scheme for the Landau-de Gennes free…
Machine-learned potential energy surfaces (PESs) for molecules with more than 10 atoms are typically forced to use lower-level electronic structure methods such as density functional theory and second-order Moller-Plesset perturbation…
The simple entropic method to statistical reconstructing of heterogeneous three-dimensional media from a single two-dimensional image is briefly reported. We apply the entropic descriptor quantifying spatial inhomogeneity that depends on…
We propose a computational framework, Hetero-EUCLID, for segmentation and parameter identification to characterize the full hyperelastic behavior of all constituents of a heterogeneous material. In this work, we leverage the Bayesian-EUCLID…
This paper presents the Virtual Element Method (VEM) for the modeling of crack propagation in 2D within the context of linear elastic fracture mechanics (LEFM). By exploiting the advantage of mesh flexibility in the VEM, we establish an…
We show that chemically-accurate potential energy surfaces (PESs) can be generated from quantum computers by measuring only the density along an adiabatic transition between different molecular geometries. In lieu of using phase estimation,…
This paper presents a method for the optimization of multi-component structures comprised of two and three materials considering large motion sliding contact and separation along interfaces. The structural geometry is defined by an explicit…
A common representation of a three dimensional object in computer applications, such as graphics and design, is in the form of a triangular mesh. In many instances, individual or groups of triangles in such representation need to satisfy…
The paper establishes exact lower bound on the effective elastic energy of two-dimensional, three-material composite subjected to the homogeneous, anisotropic stress. It is assumed that the materials are mixed with given volume fractions…
Patterns forming spontaneously in extended, three-dimensional, dissipative systems are likely to excite several homogeneous soft modes ($\approx$ hydrodynamic modes) of the underlying physical system, much more than quasi one- and…
We consider the elastic scattering problem by multiple disjoint arcs or \emph{cracks} in two spatial dimensions. A key aspect of our approach lies in the parametric description of each arc's shape, which is controlled by a potentially…
We describe a method to explore the configurational phase space of chemical systems. It is based on the nested sampling algorithm recently proposed by Skilling [Skilling J. (2004) In AIP Conference Proceedings, vol. 735, p. 395.; Skilling…
Chemical selectivity is a phenomenon displayed by potential energy surfaces (PES) that is relevant for many organic chemical reactions whose PES feature a valley-ridge inflection point (VRI) in the region between two sequential index-1…
Full-dimensional reactive potential energy surfaces (PESs) for the OCS$^+$ cation are constructed to describe S$^+$ loss in the electronic ground state and seven low-lying electronically excited states. High-level \textit{ab initio}…
In the last few decades, several novel algorithms have been designed for finding critical points on PES and the minimum energy paths connecting them. This has led to considerably improve our understanding of reaction mechanisms and kinetics…
Elastic MicroPhase Separation (EMPS) provides a simple route to create soft materials with homogeneous microstructures by leveraging the supersaturation of crosslinked polymer networks with liquids. At low supersaturation, network…
We construct a cut finite element method for the membrane elasticity problem on an embedded mesh using tangential differential calculus. Both free membranes and membranes coupled to 3D elasticity are considered. The discretization comes…
An extended-MHD model, interfaced with tabular equation-of-state and conductivity models, has been developed in PERSEUS (Physics as an Extended-MHD Relaxation System with an Efficient Upwind Scheme) for simulating a plasma-vacuum interface…
Due to the improvement of computer power and the development of efficient algorithms it is now possible to combine high-dimensional quantum dynamical calculations of the dissociative adsorption of molecular beams with reliable ab-initio…