Related papers: Accurate force-field methodology capturing atomic …
Twisted transition metal dichalcogenide (TMD) bilayers exhibit periodic moir\'e potentials, which can trap excitons at certain high-symmetry sites. At small twist angles, TMD lattices undergo an atomic reconstruction, altering the moir\'e…
This paper concerns with finite element approximations of a quasi-static poroelasticity model in displacement-pressure formulation which describes the dynamics of poro-elastic materials under an applied mechanical force on the boundary. To…
We propose a continuum model for the theoretical study of hybridized moir\'e excitons in transition metal dichalcogenides heterobilayers, and we use a variational method to solve the exciton wavefunction and calculate the optical absorption…
This paper proposes a novel structure-aware matrix completion framework assisted by radial basis function (RBF) interpolation for near-field radio map construction in extremely large multiple-input multiple-output (XL-MIMO) systems. Unlike…
We present polynomial force reconstruction from experimental intermodulation atomic force microscopy (ImAFM) data. We study the tip-surface force during a slow surface approach and compare the results with amplitude-dependence force…
We present some relaxation and integral representation results for energy functionals in the setting of structured deformations, with special emphasis given to the case of multi-level structured deformations. In particular, we present an…
Dendritic growth, and the formation of material microstructure in general, necessarily involves a wide range of length scales from the atomic up to sample dimensions. The phase field approach of Langer, enhanced by optimal asymptotic…
The ability to control the properties of twisted bilayer transition metal dichalcogenides in situ makes them an ideal platform for investigating the interplay of strong correlations and geometric frustration. Of particular interest are the…
We explore the direct to indirect band gap transitions in MX$_2$ (M= Mo/W, X= S/Se) transition metal dichalcogenides heterobilayers for different system compositions, strains, and twist angles based on first principles density functional…
In this paper, we show how the method of field theoretical renormalization group may be used to analyze universal shape properties of long polymer chains in porous environment. So far such analytical calculations were primarily focussed on…
Moir\'{e} superlattices formed in WS$_2$/WSe$_2$ heterobilayers have emerged as an exciting platform to explore the quantum many-body physics. The key mechanism is the introduction of moir\'{e} potentials for the band-edge carriers induced…
Developing accurate, transferable, and computationally-efficient interatomic forcefields is key to facilitate the modeling of silicate glasses. However, the high number of forcefield parameters that need to be optimized render traditional…
We present a comprehensive methodology to enable addition of van der Waals (vdW) corrections to machine learning (ML) atomistic force fields. Using a Gaussian approximation potential (GAP) [Bart\'ok et al., Phys. Rev. Lett. 104, 136403…
Knowledge of the underlying mechanisms of multiphase flow dynamics in porous media is crucial for optimizing subsurface engineering applications like geological carbon sequestration. However, studying the micro-mechanisms of multiphase…
We introduce an anisotropic mean-field approach for the dynamics of semiflexible polymers under intermediate tension, the force range where a chain is partially extended but not in the asymptotic regime of a nearly straight contour. The…
The increased availability of computing time, in recent years, allows for systematic high-throughput studies of material classes with the purpose of both screening for materials with remarkable properties and understanding how structural…
In this work we tackle the reconstruction of discontinuous coefficients in a semilinear elliptic equation from the knowledge of the solution on the boundary of the domain, an inverse problem motivated by biological application in cardiac…
We investigate the problem of how to obtain the force field between atoms of an experimentally determined structure. We show how this problem can be efficiently solved, even at finite temperature, where the position of the atoms differs…
In this paper we present a paradigmatic tight-binding model for single-layer as well as for multi-layered semiconducting MoS$_2$ and similar transition metal dichalcogenides. We show that the electronic properties of multilayer systems can…
Honeycomb-like microstructures have been shown to exhibit local elastic buckling under compression, with three possible geometric buckling modes, or pattern transformations. The individual pattern transformations, and consequently also…