Related papers: Computational methods for 2D materials modelling
Dielectric structures composed of many inclusions that manipulate light in ways the bulk materials cannot are commonly seen in the field of metamaterials. In these structures, each inclusion depends on a set of parameters such as location…
Several physical systems in condensed matter have been modeled approximating their constituent particles as hard objects. The hard spheres model has been indeed one of the cornerstones of the computational and theoretical description in…
Functional soft materials, comprising colloidal and molecular building blocks that self-organize into complex structures as a result of their tunable interactions, enable a wide array of technological applications. Inverse methods provide…
Experimental testing on dry woven fabrics exhibits a complex set of evidences that are difficult to be completely described using classical continuum models. The aim of this paper is to show how the introduction of energy terms related to…
Computations have helped elucidate the dynamics of Earth's mantle for several decades already. The numerical methods that underlie these simulations have greatly evolved within this time span, and today include dynamically changing and…
Two-dimensional (2D) layered materials, demonstrating significantly different properties from their bulk counterparts, offer a materials platform with potential applications from energy to information processing devices. Although some…
Recent progress in two-dimensional superconductors with atomic-scale thicknesses is reviewed mainly from the experimental point of view. The superconducting systems treated here involve a variety of materials and forms: elemental-metal…
High-fidelity numerical methods that model the physical layout of a device are essential for the design of many technologies. For methods that characterize electromagnetic effects, these numerical methods are referred to as computational…
Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of phonon dispersion relations or thermal properties, but for…
This work proposes a new efficient approach for calculating the bending stiffness of two-dimensional materials using simple atomistic tests on small periodic unit cells. The tests are designed such that bending deformations are dominating…
This paper describes a 2D and 3D simulation engine that quantitatively models the statics, dynamics, and non-linear deformation of heterogeneous soft bodies in a computationally efficient manner. There is a large body of work simulating…
We discuss how simulations of mechanical properties of materials require descriptions at many different length scales --- from the nanoscale where an atomic description is appropriate, through a mesoscale where dislocation based…
Understanding excitonic effects in two-dimensional (2D) materials is critical for advancing their potential in next-generation electronic and photonic devices. In this study, we introduce a machine learning (ML)-based framework to predict…
The effective, fast transport of matter through porous media is often characterized by complex dispersion effects. To describe in mathematical terms such situations, instead of a simple macroscopic equation (as in the classical Darcy's…
Advanced microscopy and/or spectroscopy tools play indispensable role in nanoscience and nanotechnology research, as it provides rich information about the growth mechanism, chemical compositions, crystallography, and other important…
Two-dimensional (2D) silicon carbide is an emergent direct band-gap semiconductor, recently synthesized, with potential applications in electronic devices and optoelectronics. Here, we study nuclear quantum effects in this 2D material by…
The properties of polymer liquids on hard and soft substrates are investigated by molecular dynamics simulation of a coarse-grained bead-spring model and dynamic single-chain-in-mean-field (SCMF) simulations of a soft, coarse-grained…
Coulomb interactions play an essential role in atomically-thin materials. On one hand, they are strong and long-ranged in layered systems due to the lack of environmental screening. On the other hand, they can be efficiently tuned by means…
The end of conventional Dennard scaling and the widening gap between memory bandwidth and arithmetic throughput have made the von Neumann partition a structural bottleneck rather than a transient one. Two-dimensional (2D) materials, with…
Two-dimensional (2D) materials are particularly attractive to build the channel of next-generation field-effect transistors (FETs) with gate lengths below 10-15 nm. Because the 2D technology has not yet reached the same level of maturity as…