Related papers: Simulation and modeling of the electronic structur…
We present numerical simulations investigating the interaction of AGN jets with galaxy clusters, for the first time taking into account the dynamic nature of the cluster gas and detailed cluster physics. The simulations successfully…
An ab-initio pseudopotential calculation using density functional theory within the local density approximation has been performed to investigate the electronic properties of TlSe which is of chain-like crystal geometry. The energy bands…
Experiments and simulations have been performed to examine the finite-temperature behavior of Ga$_{17}{}^{+}$ and Ga$_{20}{}^{+}$ clusters. Specific heats and average collision cross sections have been measured as a function of temperature,…
Metallic solids are a challenging target for wavefunction-based electronic structure theories and have not been studied in great detail by such methods. Here, we use coupled-cluster theory with single and double excitations (CCSD) to study…
We study the nature of the electronic states in the intermediate band formed by interstitial titanium in silicon. Our single-site description combines effects of electronic correlations, captured by dynamical mean-field theory, and…
The structural properties of the $Zn_xMg_{1-xS_ySe_{1-y}}$ solid solutions are determined by a combination of the computational alchemy and the cluster expansion methods with Monte Carlo simulations. We determine the phase diagram of the…
The structural and electronic properties of small scandium oxide clusters ScnOm (n = 1 - 3, m = 1 - 2n) are systematically studied within the screened hybrid density functional theory. It is found that the ground states of these scandium…
We report numerical simulations of strongly vibrated granular materials designed to mimic recent experiments performed both in presence [1] or absence [2] of gravity. We show that a model with impact velocity dependent restitution…
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…
The alpha-cluster states of $^{22}$Ne are studied within the framework of the semimicroscopic algebraic cluster model (SACM). The band structure, energy spectrum as well as E2 and E1 transitions are calculated and are compared with the…
Surface electronic structure and its one-dimensionality above and below the Fermi level ($E_{\rm F}$) were surveyed on the Bi/GaSb(110)-(2$\times$1) surface hosting quasi-one-dimensional (Q1D) Bi chains, using conventional (one-photon) and…
The structural evolution of laser-excited systems of gold has previously been measured through ultrafast MeV electron diffraction. However, there has been a long-standing inability of atomistic simulations to provide a consistent picture of…
Epitaxially-grown semiconductor quantum dots (QDs) provide an attractive platform for the development of deterministic sources of high-quality quantum states of light. Such non-classical light sources are essential for quantum information…
We propose a semi-classical approach based on the Vlasov equation to describe the time-dependent electronic dynamics in a bulk simple metal under an ultrashort intense laser pulse. We include in the effective potential not only the ionic…
In this work, a shell model for metal clusters up to 220 valence electrons is used to obtain the fractional occupation probabilities of the electronic orbitals. Then, the calculation of a statistical measure of complexity and the…
The nature of the amorphous state has been notably difficult to ascertain at the microscopic level. In addition to the fundamental importance of understanding the amorphous state, potential changes to amorphous structures as a result of…
We present a self-consistent Schroedinger-Poisson scheme for simulation of electrostatic quantum dots defined in gated two-dimensional electron gas formed at n-AlGaAs/GaAs heterojunction. The computational method is applied to a…
Two-component fermions are known to behave like a gas of molecules in the limit of Bose-Einstein condensation of diatomic pairs tightly bound with zero-range interactions. We discover that the formation of cluster states occurs when the…
We examine whether essence and quantitative aspects of electronic excitation spectra are correctly captured by an effective low-energy model constructed from an {\em ab initio} downfolding scheme. A global electronic structure is first…
The electronic structure in the vicinity of the 1-heptagonal and 1-pentagonal defects in the carbon graphene plane is investigated. Using a continuum gauge field-theory model the local density of states around the Fermi energy is calculated…