Related papers: A structural path for the icosahedra <-> fcc struc…
The atomic structure of icosahedral B$_4$C boron carbide is determined by comparing existing infra-red absorption and Raman diffusion measurements with the predictions of accurate {\it ab initio} lattice-dynamical calculations performed for…
We study bubble-wall dynamics in cosmological first-order phase transitions in a two-scalar-field model, where the wall is formed by $\phi$ and an additional real scalar $s$ couples through a portal interaction. We evolve the coupled…
Extensive atomistic simulations based on the quasiparticle (QA) approach are performed to determine the momentous aspects of the displacive fcc/bcc phase transformation in a binary system. We demonstrate that the QA is able to predict the…
A shape phase transition between stable octupole deformation and octupole vibrations in Th nuclei is analyzed in a microscopic framework based on nuclear density functional theory. The relativistic functional DD-PC1 is used to calculate…
Physical mechanisms of structural transformations in deposited metallic clusters exposed to an electron beam of a transmission electron microscope (TEM) are studied theoretically and computationally. Recent TEM experiments with…
We present a comprehensive study of the structure, formation, and dynamics of a one-component model system that self-assembles into an icosahedral quasicrystal (IQC). Using molecular dynamics simulations combined with unsupervised machine…
A model for two-dimensional colloids confined laterally by "structured boundaries" (i.e., ones that impose a periodicity along the slit) is studied by Monte Carlo simulations. When the distance D between the confining walls is reduced at…
In this work, we present large-scale electron-correlated computations on various conformers of B$_{12}$H$_{12}$ and B$_{12}$H$_{6}$ clusters, to understand the reasons behind the high stability of di-anion icosahedron ($I_{h}$) and…
We use a new variant of Molecular Static method for simulation of the atomic structure near nanovoids. In our model an iterative procedure is employed, in which the atomic structure in the void vicinity and the parameter determining the…
Fractal geometries, characterized by self-similar patterns and non-integer dimensions, provide an intriguing platform for exploring topological phases of matter. In this work, we introduce a theoretical framework that leverages isospectral…
The crystal-melt interfaces of a binary hard-sphere fluid mixture in coexistence with a single-component hard-sphere crystal is investigated using molecular-dynamics simulation. In the system under study, the fluid phase consists of a…
The local structure of V$_{2}$O$_{3}$, an archetypal strongly correlated electron system that displays a metal-insulator transition around 160 K, has been investigated via pair distribution function (PDF) analysis of neutron and x-ray total…
We locate putative global minima for (C_60)_N clusters modelled by the potential of Pacheco and Prates-Ramalho up to N=105. These minima are based on icosahedral packing up to N=15, but above this size the lowest-energy structures are…
The pair-coupled-cluster doubles (pCCD) method has emerged as a viable approach for quantum-chemical studies of strongly correlated systems. Despite its lower formal scaling (O(N$^4$)) compared to other versions of coupled cluster (CC)…
We have developed a new and user-friendly interface energy calculation method that avoids problems deriving from numerical differences between bulk and slab calculations, such as the number of k points along the direction perpendicular to…
Relaxation phenomena in glasses can be related to jump processes between different minima of the potential energy in the configuration space. These transitions play a key role in the low temperature regime, giving rise to tunneling systems…
The properties of a macroscopic assembly of weakly-repulsive bosons at zero temperature are well described by Gross-Pitaevskii mean-field theory. According to this formalism the system exhibits a quantum transition from superfluid to…
This paper focuses on characterizing the energy profile along pathways connecting different regions of configuration space in the context of a prototypical glass model, the pure spherical $p$-spin model with $p=3$. The study investigates…
Understanding heat transfer characteristics of phase change and enhancing thermal energy transport in nanoscale are of great interest in both theoretical and practical applications. In the present study, we investigated the nanoscale…
We study electromagnetic transition rates in the framework of the algebraic cluster model. The concept of shape-phase transitions is used to propose a mechanism that allows to have interband and intraband quadrupole transitions of…