Related papers: Efficient absolute interface energy calculations f…
Rational design of interface passivators for perovskite solar cells is hindered by the entanglement of intrinsic molecular efficacy with extrinsic platform-dependent performance - a confounding factor that obscures true chemical advances.…
This paper presents a homogenization framework for elastomeric metamaterials exhibiting long-range correlated fluctuation fields. Based on full-scale numerical simulations on a class of such materials, an ansatz is proposed that allows to…
The present paper reports on the recent activity of the data analysis software development for total-reflection high-energy positron diffraction (TRHEPD), a novel experimental technique for surface structure determination. Experiments using…
Synthesizing distinct phases and controlling the crystalline defects in them are key concepts in materials and process design. These approaches are usually described by decoupled theories, with the former resting on equilibrium…
Atomistic simulations of electrochemical interfaces remain challenging due to the long time scales required to adequately sample the structure of the electric double layer. The emergence of efficient, short-range machine learning…
There is a growing interest in the study of coupled plasma-liquid systems because of their applications to biomedicine, biological and chemical disinfection, agriculture, and other areas. Without an understanding of the near-surface gas…
In this paper, we propose an adaptive fast solver for a general class of symmetric positive definite (SPD) matrices which include the well-known graph Laplacian. We achieve this by developing an adaptive operator compression scheme and a…
The growing demand for optimal and low-power energy consumption paradigms for IOT devices has garnered significant attention due to their cost-effectiveness, simplicity, and intelligibility. In this article, an AI hardware energy-efficient…
In this article we introduce a procedure, which allows to recover the potentially very good approximation properties of tensor-based model reduction procedures for the solution of partial differential equations in the presence of interfaces…
We have performed accurate \emph{ab--initio} pseudopotential calculations for the structural and electronic properties of ZnSe/GaAs(001) heterostructures with interface configurations accounting for charge neutrality prescriptions. Beside…
Multi-material lightweight designs, e.g. the combination of aluminum with fiber-reinforced composites, are a key feature for the development of innovative and resource-efficient products. The connection properties of such bi-material…
The contribution of the smectic-nematic interface to the surface energy of a nematic liquid crystal sample is analyzed. By means of a simple model it is shown that the surface energy depends on the thickness of the region over which the…
In this manuscript, we present a general computational method for characterizing the molecular structure of liquid water interfaces as sampled from atomistic simulations. With this method, the interfacial structure is quantified based on…
Low-energy electron diffraction (LEED) is a cornerstone technique for determining surface atomic structures[heldStructureDeterminationLowenergy2025], yet the quantitative analysis of electron diffraction intensity as a function of incident…
The accurate and efficient computation of the electromagnetic response of objects made from artificial materials is crucial for designing photonic functionalities and interpreting experiments. Advanced fabrication techniques can nowadays…
We present an efficient method for the calculation of free energy landscapes. Our approach involves a history dependent bias potential which is evaluated on a grid. The corresponding free energy landscape is constructed via a histogram…
Interfacial reconstruction between two-dimensional (2D) materials and metal substrates fundamentally governs heterostructure properties, yet conventional flat substrates fail to capture the continuous crystallographic landscape. Here, we…
Despite the well-established presence of amorphous compounds on planetary bodies such as the Moon and Mercury due to space weathering, the direct effect of atomic arrangement on the surface binding energies (SBEs) of elements on these…
An energy-based liquid-vapor interface detection method is presented using molecular dynamics (MD) simulations of liquid menisci confined between two parallel plates under equilibrium and evaporation/condensation conditions. This method…
The complex absorbing potential (CAP) technique is one of the commonly used Non-Hermitian quantum mechanics approaches for characterizing electronic resonances. CAP combined with various electronic structure methods has shown promising…