Related papers: Energetics of charged metal clusters containing va…
An expansion of energy characteristics of wide thin slab of thickness L in power of 1/L is constructed using the free-electron approximation and the model of a potential well of finite depth. Accuracy of results in each order of the…
Using a simplified one-dimensional model of a diatomic molecule, the associated interacting density and corresponding Kohn-Sham potential have been obtained analytically for all fractional molecule occupancies $N$ between 0 and 2. For the…
The geometric and electronic structures of NaN, CuN, and AgN metal clusters are systematically studied based on the density functional theory over a wide range of cluster sizes 2=<N=<75. A remarkable similarity is observed between the…
The vacancy concentration at finite temperatures is studied for a series of (CoCrFeMn)$_{1-x_\mathrm{Ni}}$Ni$_{x_\mathrm{Ni}}$ alloys by grand-canonical Monte-Carlo (MC) simulations. The vacancy formation energies are calculated from a…
On the basis of the zero-temperature grand canonical ensemble generalization of the energy E[N,N_s,v,B] for fractional particle N and spin N_s numbers, the energy surface over the (N,N_s) plane is displayed and analyzed in the case of…
Based on Stillinger's version of cell cluster theory, we derive an expression for the equilibrium concentration of thermal monovacancies in solids which allows for a transparent interpretation of the vacancy volume and the…
In this work, we have shown the important role of the finite-size correction to the work function in predicting the correct positions of the centroid of excess charge in positively charged simple metal clusters with different $r_s$ values…
In this paper, we investigate the energy minimization model of the ensemble Kohn-Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing approach are involved. We study the invariance…
We present structure calculations of neutral and singly ionized Mg clusters of up to 30 atoms, as well as Na clusters of up to 10 atoms. The calculations have been performed using density functional theory (DFT) within the local…
Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied in Metropolis Monte Carlo simulations, within the framework…
The formation and migration energies for various point defects, including vacancies and self-interstitials in aluminum are reinvestigated systematically using the supercell approximation in the framework of orbital-free density functional…
A relativistic density-functional theory based on a Fock-space effective quantum-electrodynamics (QED) Hamiltonian using the Coulomb or Coulomb-Breit two-particle interaction is developed. This effective QED theory properly includes the…
A generalization of the Kohn--Sham approach is derived where the correlation-energy functional depends on the one-particle density matrix of noninteracting states and on the external potential from the interacting target-state. The…
The binding of clusters of metal nanoparticles is partly electrostatic. We address difficulties in calculating the electrostatic energy when high charging energies limit the total charge to a single quantum, entailing unequal potentials on…
A study of the self-organization of vacancy clusters in irradiated materials is presented. Using a continuum stochastic model we take into account dynamics of point defects and their sinks with elastic interactions of vacancies. Dynamics of…
We find the numerically exact partition potential for 1-D systems of interacting electrons designed to model diatomic molecules. At integer fragment occupations, the kinetic contribution to the partition potential develops sharp features in…
A formalism for the vacancy formation energies in random alloys within the single-site mean-filed approximation, where vacancy-vacancy interaction is neglected, is outlined. It is shown that the alloy configurational entropy can…
Within exact electron density-functional theory, we investigate Kohn-Sham (KS) potentials, orbital energies, and non-interacting kinetic energies of the fractional ions of Li, C and F. We use quantum Monte Carlo densities as input, which…
We present and test a new approximation for the exchange-correlation (xc) energy of Kohn-Sham density functional theory. It combines exact exchange with a compatible non-local correlation functional. The functional is by construction free…
We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of…