Related papers: A structural path for the icosahedra <-> fcc struc…
We study a system of penetrable bosons embedded in a spherical surface. Under the assumption of weak interaction between the particles, the ground state of the system is, to a good approximation, a pure condensate. We employ thermodynamic…
Twist-engineering of topological phases in two-dimensional materials offers a powerful route to modulate electronic structure beyond conventional strain or chemical control. In particular, group 15 (pnictogens) monolayers such as bismuthene…
This chapter reviews the different methodological aspects of the ab ini-tio modeling of dislocations. Such simulations are now frequently used to study the dislocation core, i.e. the region in the immediate vicinity of the line defect where…
The interplay between matter particles and gauge fields in physical spaces with nontrivial geometries can lead to novel topological quantum matter. However, detailed microscopic mechanisms are often obscure, and unconventional spaces are…
Molecular dynamics simulations are performed to study the [100] and [111] orientations of the crystal-melt interface between an ordered two-component hard sphere with a NaCl structure and its coexisting binary hard-sphere fluid. The…
A local and medium range atomic structure model for the face centred icosahedral (fci) Mg25Y11Zn64 alloy has been established in a sphere of r = 27 A. The model was refined by least squares techniques using the atomic pair distribution…
Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different…
Supramolecular block copolymers (SBC) consist of covalent polymer building blocks that are connected into well-defined architectures via supramolecular bonds. Assisted by the dynamic and reversible supramolecular interactions, it is…
The elastic scattering cross section measured at energies $E\lesssim 10$ MeV/nucleon for some light heavy-ion systems having two identical cores like $^{16}$O+$^{12}$C exhibits an enhanced oscillatory pattern at the backward angles. Such a…
We report a molecular dynamics simulation of a supercooled simple monatomic glass-forming liquid. It is found that the onset of the supercooled regime results in formation of distinct domains of slow diffusion which are confined to the…
We study a Bose-Einstein condensate (BEC) at low energy limit and show that their collective dynamics exhibit interesting topological behavior. The system undergoes dynamical topological phase transition at its global periods if its…
We study the center structure of full dynamical QCD at finite temperatures and nonzero values of the background magnetic field using continuum extrapolated lattice data. We concentrate on two particular observables characterizing center…
We investigate the folding transition of a single diblock copolymer consisting of a semiflexible and a flexible block. We obtain a {\it Saturn-shaped} core-shell conformation in the folded state, in which the flexible block forms a core and…
Charge injection into a molecule on a metallic interface is a key step in many photo-activated reactions. The energy barrier for injection is paralleled with the lowest particle and hole addition energies. We employ Green's function…
The optical response of the lowest energy isomers of the B_20 family is calculated using time-dependent density functional theory within a real-space, real-time scheme. Significant differences are found among the absorption spectra of the…
Recent developments in path integral methodology have significantly reduced the computational expense of including quantum mechanical effects in the nuclear motion in ab initio molecular dynamics simulations. However, the implementation of…
A dislocation moving through a quasicrystal is leaving in its wake a fault denoted phason wall. For a two-dimensional model quasicrystal the disregistry energy of this phason wall is studied to determine possible Burgers vectors of the…
We present a new complementary strategy to quasicrystalline structure determination: The local atomic structure of simple icosahedral (si) Ho11Mg15Zn74 [a(6D)=5.144(3)A] in a sphere of up to r=17A was refined using the atomic pair…
Transitions between different conformational states are ubiquitous in proteins, being involved in signaling, catalysis and other fundamental activities in cells. However, modeling those processes is extremely difficult, due to the need of…
We develop the scaled particle theory to describe the thermodynamic properties and orientation ordering of a binary mixture of hard spheres (HS) and hard spherocylinders (HSC) confined in a disordered porous medium. Using this theory the…