Related papers: Recent Developments in Computer Modeling of Amorph…

Defects influence the properties and functionality of all crystalline materials. For instance, point defects participate in electronic (e.g. carrier generation and recombination) and optical (e.g. absorption and emission) processes critical…

The first step in the construction of a regression model or a data-driven analysis, aiming to predict or elucidate the relationship between the atomic scale structure of matter and its properties, involves transforming the Cartesian…

The multipole concept, which characterizes the spacial distribution of scalar and vector objects by their angular dependence, has already become widely used in various areas of physics. In recent years it has become employed to…

To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…

The physics of glasses can be studied from many viewpoints, from material scientists interested in the development of new materials to statistical physicists inventing new theoretical tools to deal with disordered systems. In these lectures…

A method is presented to calculate from first principles the higher-order elastic constants of a solid material. The method relies on finite strain deformations, a density functional theory approach to calculate the Cauchy stress tensor,…

We study the structural, dynamical and electronic properties of amorphous Si\sub{1-x}Ge\sub{x}:H alloys using first principles local basis molecular dynamics simulation. The network topology and defects in the amorphous network have been…

Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These…

A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating electronic structure of strongly…

Piezoelectrics have long been studied using parameterized models fit to experimental data, starting with the work of Devonshire in 1954. Much has been learned using such approaches, but they can also miss major phenomena if the materials…

The application of newly developed first-principle modeling techniques to liquid water deepens our understanding of the microscopic origins of its unusual macroscopic properties and behaviour. Here, we review two novel ab initio…

Recent advances in computational glass physics enable the study of computer glasses featuring a very wide range of mechanical and kinetic stabilities. The current literature, however, lacks a comprehensive data set against which different…

Understanding structure-property relationships in materials is fundamental in condensed matter physics and materials science. Over the past few years, machine learning (ML) has emerged as a powerful tool for advancing this understanding and…

Nonequilibrium electron dynamics in solids is an important subject from both fundamental and technological points of view. The recent development of laser technology has enabled us to study ultrafast electron dynamics in the time domain.…

We propose a novel computational strategy to study the glass transition of molecular fluids. Our approach combines the construction of simple yet realistic models with the development of Monte Carlo algorithms to accelerate equilibration…

Transport in molecular electronic devices is different from that in semiconductor mesoscopic devices in two important aspects: (1) the effect of the electronic structure and (2) the effect of the interface to the external contact. A…

Successful computer studies of glass-forming materials need to overcome both the natural tendency to structural ordering and the dramatic increase of relaxation times at low temperatures. We present a comprehensive analysis of eleven…

Multi-material design optimization problems can, after discretization, be solved by the iterative solution of simpler sub-problems which approximate the original problem at an expansion point to first order. In particular, models…

We introduce a general first-principles methodology for computing electronic structure in a finite uniform magnetic field which allows for an arbitrary rational magnetic flux and nonlocal pseudopotentials, at a comparable time complexity of…

Amorphous (disordered) materials are solids that have shown great potential in various domains, including energy storage, thermal management, and advanced materials. Unlike crystalline materials that can be described by unit cells…