Related papers: Parameterizing Intersecting Surfaces via Invariant…
We consider single-layer plane graphene with electronic excitations described by the Dirac equation. Using a known representation of the polarization tensor in terms of the spinor loop we show the existence of surface modes, i.e., of…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
The accurate description of molecule-surface interactions requires a detailed knowledge of the underlying potential-energy surface (PES). Recently, neural networks (NNs) have been shown to be an efficient technique to accurately interpolate…
Modelling interfacial dynamics with soluble surfactants in a multiphase system is a challenging task. Here, we consider the numerical approximation of a phase-field surfactant model with fluid flow. The nonlinearly coupled model consists of…
We adapt and extend a formulation for soluble surfactant transport in multiphase flows recently presented by Muradoglu & Tryggvason (JCP 274 (2014) 737-757) to the context of the Level Contour Reconstruction Method (Shin et al. IJNMF 60…
Interest on 2 + 1 dimensional electron systems has increased considerably after the realization of novel properties of graphene sheets, in which the behaviour of electrons is effectively described by relativistic equations. Having this fact…
This work presents a fast and scalable approach for predicting surface stability and equilibrium crystal morphology in ionic materials using electrostatic analysis. The method constructs stoichiometric slab terminations and evaluates their…
We show that topological phases include disordered materials if the underlying invariant is interpreted as originating from coarse geometry. This coarse geometric framework, grounded in physical principles, offers a natural setting for the…
Edge reconstruction modifies the electronic properties of finite graphene samples. We formulate a low-energy theory of the reconstructed zigzag edge by deriving the modified boundary condition to the Dirac equation. If the unit cell size of…
The simulation of the transition sequence of superheated Type I superconducting granules (SSG) in disordered suspensions when an external magnetic field is slowly increased from zero has been studied. Simulation takes into account…
The folding of paper, hide, and woven fabric has been used for millennia to achieve enhanced articulation, curvature, and visual appeal for intrinsically flat, two-dimensional materials. For graphene, an ideal two-dimensional material,…
We present methods for analyzing and designing cylindrical electromagnetic metasurfaces with non-circular cross sections based on conformal transformations. It can be difficult to treat surfaces with non-canonical geometries since they…
Conical intersections play central roles in photoinduced reactions. However, comprehensive conical-intersection datasets that could advance our understanding of excited-state reaction processes remain scarce. To address this gap, we…
We calculate the potential energy surfaces for graphene adsorbed on Cu(111), Ni(111), and Co(0001) using density functional theory and the Random Phase Approximation (RPA). For these adsorption systems covalent and dispersive interactions…
Spectroscopic studies of electronic phenomena in graphene are reviewed. A variety of methods and techniques are surveyed, from quasiparticle spectroscopies (tunneling, photoemission) to methods probing density and current response (infrared…
In this work, we develop a framework for shape analysis using inconsistent surface mapping. Traditional landmark-based geometric morphometrics methods suffer from the limited degrees of freedom, while most of the more advanced non-rigid…
Graphene is a sturdy and chemically inert material exhibiting an exposed two-dimensional electron gas of high mobility. These combined properties enable the design of graphene composites either based on covalent or non- covalent coupling of…
An overview of computational methods to describe high-dimensional potential energy surfaces suitable for atomistic simulations is given. Particular emphasis is put on accuracy, computability, transferability and extensibility of the methods…
Electromagnetic interaction between a sub-wavelength particle (the `probe') and a material surface (the `sample') is studied theoretically. The interaction is shown to be governed by a series of resonances corresponding to surface polariton…
We extend thresholding methods for numerical realization of mean curvature flow on obstacles to the anisotropic setting where interfacial energy depends on the orientation of the interface. This type of schemes treats the interface…