Related papers: Recent Developments in Computer Modeling of Amorph…

In order to find the equilibrium geometries of molecules and solids and to perform ab initio molecular dynamics, it is necessary to calculate the forces on the nuclei. We present a correlated sampling method to efficiently calculate…

The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…

In this paper we would like give a short review of our recent works and current investigation in modeling of solid film surfaces growth based on computer Monte Carlo simulations. We also discuss effect of some simplification in growth rules…

The aim of this paper is to review and discuss qualitatively some results on the properties of amorphous packings of hard spheres that were recently obtained by means of the replica method. The theory gives predictions for the equation of…

The nature of polyamorphism and amorphous-to-amorphous transition is investigated by means of an exactly solvable model with quenched disorder, the spherical s+p multi-spin interaction model. The analysis is carried out in the framework of…

The microscopic understanding of the dramatic increase in viscosity of liquids when cooled towards the glass transition is a major unresolved issue in condensed matter physics. Here, we use machine learning methods to accelerate molecular…

This paper aims at reviewing nonlinear methods for model order reduction of structures with geometric nonlinearity, with a special emphasis on the techniques based on invariant manifold theory. Nonlinear methods differ from linear based…

The paper is devoted to recent advances in stochastic modeling of anomalous kinetic processes observed in dielectric materials which are prominent examples of disordered (complex) systems. Theoretical studies of dynamical properties of…

We develop the \textit{a posteriori} error analysis of three mixed finite element formulations for rotation-based equations in elasticity, poroelasticity, and interfacial elasticity-poroelasticity. The discretisations use $H^1$-conforming…

Since the surge of data in materials science research and the advancement in machine learning methods, an increasing number of researchers are introducing machine learning techniques into the next generation of materials discovery, ranging…

Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a ``virtual laboratory'', where materials could be designed from first-principles without relying on…

We present an information-based total-energy optimization method to produce nearly defect-free structural models of amorphous silicon. Using geometrical, structural and topological information from disordered tetrahedral networks, we have…

In this review article fundamentals of aberration corrected phase contrast transmission electron microscopy for the structural characterization of materials at atomic length scale is presented. The word structure entails atomic arrangement…

Neuromorphic computing and engineering has been the focus of intense research efforts that have been intensified recently by the mutation of Information and Communication Technologies (ICT). In fact, new computing solutions and new hardware…

A range of percolation models of cluster systems of composites is discussed. In the models the parameters of the clusters of a substance and inner boundaries were obtained by the Monte Carlo method, and the possibility of affecting the…

We present a method for computing locally varying nonlinear mechanical properties in particle simulations of amorphous solids. Plastic rearrangements outside a probed region are suppressed by introducing an external field that directly…

Ice-templating is a simple materials processing and shaping route where the growth of crystals from a solvent template the porosity. Although the principles of ice-templating were established a long time ago, it has lured considerable…

The plasticity of amorphous solids undergoing shear is characterized by quasi-localized rearrangements of particles. While many models of plasticity exist, the precise relationship between plastic dynamics and the structure of a particle's…

Computational studies of basic models of strongly-correlated electron systems can provide guidance in the search for new materials as well as insight into the physical mechanisms responsible for their properties. Here, we illustrate this by…

First principles approaches have been successful in solving many-body Hamiltonians for real materials to an extent when correlations are weak or moderate. As the electronic correlations become stronger often embedding methods based on first…