Related papers: A First Principles Study Of Cu Clusters
We propose a new model for the description of complex granular particles and their interaction in molecular dynamics simulations of granular material in two dimensions. The grains are composed of triangles which are connected by deformable…
We study the electrostatic energy of binary ionic mixtures (BIMs) in the form of Coulomb crystals with the main focus on ordered crystals. We consider 15 different binary bcc-like lattices, accurately calculate their electrostatic energies…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
We examine the structure and dynamics of small isolated $N$-particle clusters interacting via short-ranged Morse potentials. "Ideally preprared ensembles" obtained via exact enumeration studies of sticky hard sphere packings serve as…
The confinement mechanism of electrons in gated circular quantum dots is studied in a sequence of models, from self-consistent 3D Hartree calculations to the semiclassical model of Shikin et al. Separation of the vertical from transverse…
Using first principles calculations based on density functional theory, we study the geometric, electronic, and magnetic properties of Pt, Ni and Co-based half Heusler alloys, namely, Pt$BC$, Ni$BC$ and Co$BC$ ($B$ = Cr, Mn and Fe; $C$ =…
We study the ability to control d-dimensional quantum systems (qudits) encoded in the hyperfine spin of alkali-metal atoms through the application of radio- and microwave-frequency magnetic fields in the presence of inhomogeneities in…
In this work, the vibrational and electronic properties of Al$_{12}$M (Zn, Cu) clusters are investigated using density functional theory (DFT) calculations. The results indicate that the clusters favor low-spin states when evaluated with…
A spin-fermion model that captures the charge-transfer properties of Cu-based high critical temperature superconductors is introduced and studied via Monte Carlo simulations. The strong Coulomb repulsion among $d$-electrons in the Cu…
In this report we summarize a recent progress in exploration of correlated two-dimensional electron states in partially filled high Landau levels. At a mean-field Hartree-Fock level they can be described as charge-density waves, either…
Quantum algorithmics with single spins poses serious technological challenges such as precision fabrication, rapid decoherence, atomic-scale addressing and readout. To circumvent atomic-scale challenges, we examine the case of fully…
Topological nontrivial nature are the latest phases to be discovered in condensed matter physics with insulating bulk band gaps and topologically protected metallic surface states; they are one of the current hot topics because of their…
We present an ab-initio-based effective interaction model (EIM) for the study of magnetism, thermodynamics, and their interplay in body-centered cubic Fe-Co alloys, with Co content from 0 to 70%. The model includes explicitly both spin and…
The alpha cluster states of 16C are investigated by using the antisymmetrized molecular dynamics. It is shown that two different types of alpha cluster states exist: triangular and linear-chain states. The former has an approximate…
We study hydrogen-like atoms in N=1 supersymmetric quantum electrodynamics with an electronic and a muonic family. These atoms are bound states of an anti-muon and an electron or their superpartners. The exchange of a photino converts…
We employ first-principles techniques tailored to properly describe semiconductors (modified Becke-Johnson potential added to the exchange-correlation functional), to obtain the electronic band structures of both the zinc-blende and…
Recently developed chiral effective field theory models provide excellent descriptions of the bulk characteristics of finite nuclei, but have not been tested with other observables. In this work, densities from both relativistic…
Exact analytical results for the dynamics of two interacting qubits each of which is embedded in its own spin star bath are presented. The time evolution of the concurrence and the purity of the two-qubit system is investigated for finite…
We report on a study of a classical, finite system of confined particles in two dimensions with a two-body repulsive interaction. We first develop a simple analytical method to obtain equilibrium configurations and energies for few…
Plutonium dihydride and trihydride show strikingly similar crystal structures when viewed as close-packed Pu planes with ABC and AB stacking, respectively. The similarity serves as a framework for density functional theory (DFT)…