Related papers: Unified Framework for Dislocation-Based Defect Ene…
The purpose of the present paper is to establish appropriate cut-off resolvent estimates for the Dirichlet Laplacian on exterior domains. The geometrical assumptions on domains are rather general, for example, non-trapping condition is not…
We prove localized energy estimates for the wave equation in domains with a strictly concave boundary when homogeneous Dirichlet or Neumann conditions are imposed. By restricting the solution to small, frequency dependent, space time…
A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with the electron pair origin of…
The present paper studies non-uniform plastic deformations of crystals undergoing anti-plane constrained shear. The asymptotically exact energy density of crystals containing a moderately large density of excess dislocations is found by the…
A limit elastic energy for pure traction problem is derived from re-scaled nonlinear energy of an hyperelastic material body subject to an equilibrated force field. We show that the strains of minimizing sequences associated to re-scaled…
There is an increasing interest in quantifying the predictive power in nuclear structure calculations. We discuss how both experimental and systematic errors at the NN-level can be used to estimate the theoretical uncertainties by rather…
We derive well-posed boundary conditions for the linearized Serre equations in one spatial dimension by utilizing the energy method. An energy stable and conservative discontinuous Galerkin spectral element method with simple upwind…
Density functional theory calculations have been performed to study the structures and energetics of coherent and semicoherent TiC/Fe interfaces. A systematic method for determining the interfacial energy for the semicoherent interface with…
We describe a molecular dynamics framework for the direct calculation of the short-ranged structural forces underlying grain-boundary premelting and grain-coalescence in solidification. The method is applied in a comparative study of (i) a…
Segregation of impurities to grain boundaries plays an important role in both the stability and macroscopic behavior of polycrystalline materials. The research objective in this work is to better characterize the energetics and length…
Active nematics are influenced by alignment angle singularities called topological defects. The localization of these defects is of major interest for biological applications. The total distortion of alignment angles due to defects is…
Modeling deformation twin nucleation in magnesium has proven to be a challenging task. In particular, the absence of a heterogeneous twin nucleation model which provides accurate energetic descriptions for twin-related structures belies a…
A free boundary problem arising from materials science is studied in one-dimensional case. The problem studied here is an obstacle problem for the non-convex energy consisting of a bending energy, tension and an adhesion energy. If the…
The dynamics of dislocation assemblies in deforming crystals indicate the emergence of collective phenomena, intermittent fluctuations and strain avalanches. In polycrystalline materials, the understanding of plastic deformation mechanisms…
Energy-based models (EBMs) offer a flexible framework for probabilistic modelling across various data domains. However, training EBMs on data in discrete or mixed state spaces poses significant challenges due to the lack of robust and fast…
We propose a novel framework for estimating the parameters of an aggregated distributed energy resources (der_a) model. First, we introduce a rigorous method to determine whether all model parameters are estimable. When they are not, our…
Current state-of-the-art generative models map noise to data distributions by matching flows or scores. A key limitation of these models is their inability to readily integrate available partial observations and additional priors. In…
We investigate the formation of polycrystalline structures in a class of particle systems. The atomistic energy is modeled as a sum of particle energies that favor atoms being locally isometric to a reference lattice. The discrete frame…
A semi-infinite crack loaded by a general asymmetric system of forces in an infinite bi-material plane is considered. A boundary integral formulation is derived using the fundamental reciprocal identity (Betti formula). The resulting…
In this contribution I critically revise the alchemical reversible approach in the context of the statistical mechanics theory of non covalent bonding in drug receptor systems. I show that most of the pitfalls and entanglements for the…