相关论文: Structure and static response of small silver clus…

Electron dynamics in metallic clusters are examined using a time-dependent density functional theory that in-cludes a "memory term", i.e. attempts to describe temporal non-local correlations. Using the Iwamoto, Gross and Kohn…

The Bohr-Sommerfeld quantization rule and the Gamow formula for the width of quasistationary level are generalized by taking into account the relativistic effects, spin and Lorentz structure of interaction potentials. The relativistic…

Dissociation and fission of small neutral, singly and doubly charged strontium clusters are studied by means of ab initio density functional theory methods and high-resolution time-of-flight mass spectrometry. Magic numbers for small…

We discuss a $\beta$-dependent family of electronic density scalings of the form $n_\lambda(\R)=\lambda^{3\beta+1}\; n(\lambda^\beta \R)$ in the context of density functional theory. In particular, we consider the following special cases:…

We show that generalized spherical harmonics are well suited for representing the space and orientation molecular density in the resolution of the molecular density functional theory. We consider the common system made of a rigid solute of…

A representation of polymer self-consistent field theory equivalent to quantum density functional theory is given in terms of non-orthogonal basis sets. Molecular integrals and self-consistent equations for spherically symmetric systems…

In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the dependence of the energy of an orbital on its fractional occupation. This unphysical behavior translates into qualitative and quantitative errors…

We present the first results from our new general relativistic, Lagrangian hydrodynamics code, which treats gravity in the conformally flat (CF) limit. The evolution of fluid configurations is described using smoothed particle hydrodynamics…

We present a theoretical study of the structure-property correlation in gallium ferrite, based on the first principles calculations followed by a subsequent comparison with the experiments. Local spin density approximation (LSDA+U) of the…

In this paper we follow an effective theory approach to study the nonrelativistic limit of a selfgravitating and selfinteracting massive vector field. Our effective theory is characterized by three parameters: the field's mass $m_0$ and the…

The stability of a spherically symmetric self-gravitating magnetic monopole is examined in the thin wall approximation: modeling the interior false vacuum as a region of de Sitter space; the exterior as an asymptotically flat region of the…

We investigate the interplay of particle number, N, and structural properties of selected clusters with N=12 up to N=562 by employing Gupta potentials parameterized for Aluminum and extensive Monte-Carlo simulations. Our analysis focuses on…

The nonlinear $\sigma$-model is considered to be useful in describing hadrons (Skyrmions) in low energy hadron physics and the approximate behavior of the global texture. Here we investigate the properties of the static solution of the…

We present a broad class of spherical thin shells of matter in F(R) gravity. We show that the corresponding junction conditions determine the equation of state between the energy density and the pressure/tension at the surface. We analyze…

Atomically precise thiolate-stabilized gold nanoclusters are currently of interest for many cross-disciplinary applications in chemistry, physics and molecular biology. Very recently, synthesis and electronic properties of "nanoalloy"…

Ab initio Perturbed Ion (PI) calculations are reported for neutral stoichiometric (MgO)n clusters (n<14). An extensive number of isomer structures was identified and studied. For the isomers of (MgO)n (n<8) clusters, a full geometrical…

We report surprising steady oscillations in aggregation-fragmentation processes. Oscillating solutions are observed for the class of aggregation kernels $K_{i,j} = i^{\nu}j^{\mu} + j^{\nu}i^{\mu}$ homogeneous in masses $i$ and $j$ of…

We show that the position and width of the plasmon resonance in Silver are correctly predicted by ab--initio calculations including self--energy effects within the GW approximation. Unlike in simple metals and semiconductors, quasiparticle…

A novel approach to electronic correlations and magnetism of crystals based on realistic electronic structure calculations is reviewed. In its simplest form it is a combination of the ``local density approximation'' (LDA) and the dynamical…

A long-standing puzzle in density-functional theory is the issue of the long-range behavior of the Kohn-Sham exchange-correlation potential at metal surfaces. As an important step towards its solution, it is proved here, through a rigurouos…