相关论文: Efficient absolute interface energy calculations f…
Alumina and aluminum oxyhydroxides underpin chemical-engineering technologies from heterogeneous catalysis, corrosion protection, functional coatings, energy-storage devices, to biomedical components. Yet molecular models that predictively…
In this paper, a direct finite element method is proposed for solving interface problems on unfitted meshes. This new method treats the two interface conditions as an $H^{\frac12}(\Gamma)\times H^{-\frac12}(\Gamma)$ pair for the mutual…
Transition intensities for small molecules such as water and CO$_2$ can now be computed with such high accuracy that they are being used to systematically replace measurements in standard databases. These calculations use high accuracy ab…
Machine-learned interatomic potentials can offer near first-principles accuracy but are computationally expensive, limiting their application to large-scale molecular dynamics simulations. Inspired by quantum mechanics/molecular mechanics…
The present work is a proof of concept of the capabilities of paralellization in the calculation of metamaterials in a non-linear regime. In this work we subdivided the bulk material into subregions where the mechanical properties are…
Surface-subsurface flow models for hydrological applications solve a coupled multiphysics problem. This usually consists of some form of the Richards and shallow water equations. A typical setup couples these two nonlinear partial…
We introduce a novel heuristic global optimization method, energy landscape paving (ELP), which combines core ideas from energy surface deformation and tabu search. In appropriate limits, ELP reduces to existing techniques. The approach is…
I describe a concrete and efficient real-space renormalization approach that provides a unifying perspective on interface states in a wide class of Hermitian and non-Hermitian models, irrespective of whether they obey a traditional…
The strain states of the components of pseudomorphic superlattices can be accurately modeled analytically through the application of linear elasticity. In this particular case of GaN/AlN 'free-standing' superlattices, the predictions…
In this work we continue the investigation of different approaches to conception and modeling of composite materials. The global method we focus on, is called 'stochastic homogenization'. In this approach, the classical deterministic…
Nanoscale design of surfaces and interfaces is essential for modern technologies like organic LEDs, batteries, fuel cells, superlubricating surfaces, and heterogeneous catalysis. However, these systems often exhibit complex surface…
When solving elliptic partial differential equations in a region containing immersed interfaces (possibly evolving in time), it is often desirable to approximate the problem using an independent background discretisation, not aligned with…
We investigate the adsorption of a Ni monolayer on the $\beta$-SiC(001) surface by means of highly precise first-principles all-electron FLAPW calculations. Total energy calculations for the Si- and C-terminated surfaces reveal high Ni-SiC…
We develop the multi-scale ab-initio scheme for correlated electrons (MACE) for transitionmetal-oxide heterostructures, and determine the parameters of the low-energy effective model. By separating Ti t2g bands near the Fermi level from the…
A systematic numerical framework based on Integral Equations and Generalized Sheet Transition Conditions (IE-GSTCs) is presented in 2D to synthesize closed metasurface holograms and skins for creating electromagnetic illusions of specified…
Quantitative low-energy electron diffraction [LEED $I(V)$] is a powerful method for surface-structure determination, based on a direct comparison of experimentally observed $I(V)$ data with computations for a structure model. As the…
We present a new fixed mesh algorithm for solving a class of interface inverse problems for the typical elliptic interface problems. These interface inverse problems are formulated as shape optimization prob- lems whose objective…
Recent years have seen the emergence of nonlinear methods for solving partial differential equations (PDEs), such as physics-informed neural networks (PINNs). While these approaches often perform well in practice, their theoretical analysis…
In the past decade, variational implicit solvation models (VISM) have achieved great success in solvation energy predictions. However, all existing VISMs in literature lack the uniqueness of an energy minimizing solute-solvent interface and…
In passive linear systems, complete combining of powers carried by waves from several input channels into a single output channel is forbidden by the energy conservation law. Here, we demonstrate that complete combination of both coherent…