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We present a methodology for the investigation of dislocation energetics in segregated alloys based on Monte Carlo simulations which equilibrate the topology and composition of the dislocation core and its surroundings. An…
We consider 2D gas of spinless fermions with the Coulomb and the short range interactions on a square lattice at T=0. Using exact diagonalization technique we study finite clusters up to 16 particles at filling factors $\nu=1/2$ and 1/6. By…
Using the self-consistent field approximation, the static concentration waves approach and the Onsager-type kinetics equations, the descriptions of both the statistical thermodynamics and the kinetics of an atomic ordering of D019 phase are…
This Article presents a nonequilibrium thermodynamic theory for the mean-field precipitation, aggregation and pattern formation of colloidal clusters. A variable gradient energy coefficient and the arrest of particle diffusion upon…
Electrides are characterized by electron density highly localized in interstitial sites, which do not coincide with the interatomic contacts. The rigorous quantum mechanical definition of electrides is based upon topological criteria…
Nuclear structure and reaction theory are undergoing a major renaissance with advances in many-body methods, realistic interactions with greatly improved links to Quantum Chromodynamics, the advent of high performance computing, and…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
We present a comprehensive investigation of few-nucleon systems as well as light and medium-mass nuclei up to $A=48$ using the current Low Energy Nuclear Physics International Collaboration two-nucleon interactions in combination with the…
We provide a methodology for generating interatomic potentials for use in classical molecular dynamics simulations of atomistic phenomena occurring at energy scales ranging from lattice vibrations to crystal defects to high energy…
We present a theoretical description of a mechanism for self assembly in binary soft nanoparticle systems of the type which were studied experimentally by Talapin et al [1]. We focus on, in particular, the conditions for formation of…
We report a comprehensive electronic structure investigation of the paramagnetic (PM), the large moment antiferromagnetic (LMAF), and the hidden order (HO) phases of URu$_2$Si$_2$. We have performed relativistic full-potential calculations…
A structure model of atoms of two sizes, interacting with Lennard-Jones potentials and simulated by molecular dynamics, was observed to freeze into a decagonal quasicrystal dominated by Frank-Kasper coordination shells and closely related…
Electron beam induced deposition with tungsten hexacarbonyl W(CO)6 as precursors leads to granular deposits with varying compositions of tungsten, carbon and oxygen. Depending on the deposition conditions, the deposits are insulating or…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
In the present work, we conduct large-scale orbital-free DFT calculations to study the energetics of vacancy clustering in aluminum from electronic structure calculations. The simulation domains considered in this study are as large as…
There has been an upsurge in the discovery of topological quantum materials, where various topological insulators and semimetals have been theoretically predicted and experimentally observed. However, only very few of them contains silicon,…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
Studying the crystallization process of silicon is a challenging task since empirical potentials are not able to reproduce well the properties of both semiconducting solid and metallic liquid. On the other hand, nucleation is a rare event…
In topological phases of matter, the interplay between intrinsic topological order and global symmetry is an interesting task. In the study of topological orders with discrete global symmetry, an important systematic approach is the…
In event-chain Monte Carlo simulations we model colloidal particles in two dimensions that interact according to an isotropic short-ranged pair potential which supports the two typical length scales present in decagonal quasicrystals. We…