Related papers: Simulation and modeling of the electronic structur…
Shot noise measurements are widely used for the characterization of nonequilibrium configurations in electronic conductors. The recently introduced quantum tomography approach was implemented for the studies of electronic wavefunctions of…
The electronic properties of hydrogenated graphenes are investigated with the first-principles calculations. Geometric structures, energy bands, charge distributions, and density of states (DOS) strongly depend on the different…
We determine the wavefunctions of electrons bound to a positively charged mesoscopic metallic cluster covered by an insulating surface layer. The radius of the metal core and the thickness of the insulating surface layer are of the order of…
A study of multifragmentation of gold nuclei is reported at incident energies of 400, 600 and 1000 MeV/nucleon using microscopic theory. The present calculations are done within the framework of quantum molecular dynamics (QMD) model. The…
We study the electronic structure of graphene in the presence of either sevenfolds or eightfolds by using a gauge field-theory model. The graphene sheet with topological defects is considered as a negative cone surface with infinite…
We describe procedures to obtain the electronic structure of disordered systems using either tight binding like models or quite directly from ab inito density functional band structure calculations. The band structure is calculated using…
The existence of macroscopic shell structure of submicron metal clusters is known for several decades. Since the most studies provide theoretical analysis for clusters of spherical shape, the electron density inhomogeneities caused by shell…
The effective response depends sensitively on composite microstructure due to large fluctuations in the local electric field. For metallic clusters embedded in a dielectric host, the local field distributions are extremely inhomogeneous in…
It is shown that the peak structure observed in angle-resolved photoelectron spectra of metallic deposits can only be unambiguously associated to single electronic states if the deposit has a two dimensional character (finite along one…
This paper focuses on the structural, electronic, and vibrational features of amorphous graphite [R. Thapa $\textit{et. al.}$, Phys. Rev. Lett. 128, 236402 (2022)]. The structure order in amorphous graphite is discussed and compared with…
The effect of strain in graphene is usually modeled by a pseudo-magnetic vector potential which is, however, derived in the limit of small strain. In realistic cases deviations are expected in view of graphene's very high strain tolerance,…
Structure and stability of 3 nm size Ag$_{887}$, Au$_{887}$ and Ti$_{787}$ clusters deposited on graphite under soft-landing conditions ($\sim 10^{-3}- 10^0$ eV per atom) are studied by means of molecular dynamics simulations. Parameters…
We investigate the approach to catastrophic failure in a model porous granular material undergoing uniaxial compression. A discrete element computational model is used to simulate both the micro-structure of the material and the complex…
Results from a large set of hydrodynamical SPH simulations of galaxy clusters in a flat LCDM cosmology are used to investigate cluster X-ray properties. The physical modeling of the gas includes radiative cooling, star formation, energy…
We apply the 3D glasma simulation method using Milne coordinates, proposed in our previous work [1], to the early stage of the Au-Au collisions at $\sqrt{s_{\rm NN}}=200$ GeV. The nucleus model prior to the collisions, which offers the…
Ab initio self-consistent total energy calculations using second order Moller-Plesset perturbation theory and Hay-Wadt effective core potentials with associated basis sets (HWECP's) for gallium and arsenic have been used to investigate the…
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…
Context Mixed-metal clusters have long been studied because of their peculiar properties and how they change with cluster size, composition and charge state and their potential roles in catalysis. The characterization of these clusters is…
We study the acceleration of cosmic rays by collisionless structure formation shocks with ENZO grid simulations. Data from the FERMI satellite enable the use of galaxy clusters as a testbed for particle acceleration models. Based on…
A gas of particles which collide inelastically if their impact velocity exceeds a certain value is investigated. In difference to common granular gases, cluster formation occurs only as a transient phenomenon. We calculate the decay of…