Related papers: Structure and static response of small silver clus…
Except for small molecules, it is impossible to solve many electrons systems without imposing severe approximations. If the configuration interaction approaches (CI) or Coupled Clusters techniques \cite{FuldeBook} are applicable for…
Recently, it has been recently shown that the linear response theory in symmetric nuclear matter can be used as a tool to detect finite size instabilities for different Skyrme functionals. In particular it has been shown that there is a…
Non-equilibrium processes following the irradiation of atomic clusters with short pulses of vacuum ultraviolet radiation are modelled using kinetic Boltzmann equations. The dependence of the ionization dynamics on the cluster size is…
The existence of image states in small clusters is shown, using a quantum-mechanical many-body approach. We present image state energies and wave functions for spherical jellium clusters up to 186 atoms, calculated in the GW approximation,…
The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively-charged…
Kinetic Boltzmann equations are used to model the ionization and expansion dynamics of xenon clusters irradiated with short intense VUV pulses. This unified model includes predominant interactions that contribute to the cluster dynamics…
Spin-current density functional theory (SCDFT) is a formally exact framework designed to handle the treatment of interacting many-electron systems including spin-orbit coupling at the level of the Pauli equation. In practice, robust and…
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 have investigated the lowest-energy structures and electronic properties of the Au$_n$(n=2-20) clusters based on density functional theory (DFT) with local density approximation. The small Au$_n$ clusters adopt planar structures up to…
Using the semiclassical neutral atom theory, we extend to fourth order the modified gradient expansion of the exchange energy of density functional theory. This expansion can be applied both to large atoms and solid-state problems.…
Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the…
As a proof of principle, self-consistent Kohn--Sham calculations are performed with the exact exchange-correlation functional. Finding the exact functional for even one trial density requires solving the interacting Schr\"odinger equation…
We introduce an effective field theory for the vicinity of a zero temperature quantum transition between a metallic spin glass (``spin density glass'') and a metallic quantum paramagnet. Following a mean field analysis, we perform a…
A one-dimensional cluster model with next-nearest-neighbor interactions and two additional composite interactions is solved; the free energy is obtained and a correlation function is derived exactly. The model is diagonalized by a…
We study the mass density distribution of Newtonian self-gravitating systems. Modeling the system as a fluid in hydrostatical equilibrium, we obtain from first principle the field equation and its solution of correlation function $\xi(r)$…
Direct analytical and numerical calculation show that two-electron atomic configuration can be unstable with respect to a static or dynamic shift of the electron shells. This enables to develop a so called non-rigid shell model for a…
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…
It has been recently shown, that some Skyrme functionals can lead to non-converging results in the calculation of some properties of atomic nuclei. A previous study has pointed out a possible link between these convergence problems and the…
A recent modification of the Perdew-Zunger self-interaction-correction (SIC) to the density-functional formalism (Pederson, Ruzsinszky, Perdew) has provided a framework for explicitly restoring unitary invariance to the expression for the…
Many-electron correlation methods offer a systematic approach to predicting material properties with high precision. However, practically attaining accurate ground-state properties for bulk metals presents significant challenges. In this…