Related papers: Computational generation of voids in $a$-Si and $a…

We present a first-principles study of the structural, electronic, and optical properties of hydrogenated amorphous silicon (a-Si:H). To this end, atomic configurations of a-Si:H with 72 and 576 atoms respectively are generated using…

It is widely accepted in the materials modeling community that defect-free realistic networks of amorphous silicon cannot be prepared by quenching from a molten state of silicon using classical or ab initio molecular-dynamics (MD)…

A novel computational treatment of dense, stiff, coupled reaction rate equations is introduced to study the nucleation, growth, and possible coalescence of cavities during neutron irradiation of metals. Radiation damage is modeled by the…

Cosmic voids in the large-scale structure of the Universe affect the peculiar motions of objects in their vicinity. Although these motions are difficult to observe directly, the clustering pattern of their surrounding tracers in redshift…

A new method for the creation of 3D solitary topological modes, corresponding to vortical droplets of a two-component dilute superfluid, is presented. We use the recently introduced system of nonlinearly coupled Gross-Pitaevskii equations,…

We propose a method to simulate a-Si and a-Si:H using an ab initio approach based on the Harris functional and thermally amorphisized periodically continued cells with at least 64 atoms, and calculate their radial distribution functions.…

We elucidate the origin of large differences (two-fold or more) in the fixed-node errors between the first- vs second-row systems for single-configuration trial wave functions in quantum Monte Carlo calculations. This significant difference…

We present a detailed study of the exchange-correlation hole and exchange-correlation energy per particle in the Si crystal as calculated by the Variational Monte Carlo method and predicted by various density functional models. Nonlocal…

Silicon quantum computing has the potential to revolutionize technology with capabilities to solve real-life problems that are computationally complex or even intractable for modern computers [1] by offering sufficient high quality qubits…

The recently developed void expansion method (VEM) allows for an efficient generation of porous packings of spherical particles over a wide range of volume fractions. The method is based on a random placement of the structural particles…

Cosmic voids provide a powerful probe of the origin and evolution of structures in the Universe because their dynamics can remain near-linear to the present day. As a result they have the potential to connect large scale structure at late…

We apply the adhesion approximation to study the formation and evolution of voids in the Universe. Our simulations -- carried out using 128$^3$ particles in a cubical box with side 128 Mpc -- indicate that the void spectrum evolves with…

We study by means of first-principles pseudopotential method the coordination defects in a-Si and a-Si:H, also in their formation and their evolution upon hydrogen interaction. An accurate analysis of the valence charge distribution and of…

In order to optimize the optoelectronic properties of novel solar cell architectures, such as the amorphous-crystalline interface in silicon heterojunction devices, we calculate and analyze the local microscopic structure at this interface…

We studied formation of vortex with four-fold symmetry in a minimal model of self-propelled particles, confined inside a squared box, using computer simulations and also theoretical analysis. In addition to the vortex pattern, we observed…

Despite a history that dates back at least a quarter of a century studies of voids in the large--scale structure of the Universe are bedevilled by a major problem: there exist a large number of quite different void--finding algorithms, a…

We incorporate the role of free volume in the density function of the amorphous structure and study its effects on the stability of such structures. The Density Functional Theory is used to explore this ``Free Volume Model'' of the…

Molecular dynamics computer simulations are used to investigate a silica melt confined between walls at equilibrium and in a steady-state Poisseuille flow. The walls consist of point particles forming a rigid face-centered cubic lattice and…

Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…

Modern electronic devices are unthinkable without the well-controlled formation of interfaces at heterostructures. These often involve at least one amorphous material. Modeling such interfaces poses a significant challenge, since a…