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The properties of the Kohn-Sham (KS) exchange potential for open systems in thermodynamical equilibrium, where the number of particles is non-conserved, are analyzed with the Optimized Effective Potential (OEP) method of Density Functional…
We give a detailed microscopic analysis of why holes are different from electrons in condensed matter. Starting from a single atom with zero, one and two electrons, we show that the spectral functions for electrons and for holes are…
Approximate molecular calculations via standard Kohn-Sham Density Functional Theory are exactly reproduced by performing self-consistent calculations on isolated fragments via Partition Density Functional Theory [Phys. Rev. A 82, 024501…
The exact study of small systems can guide us toward measures for extracting information about many-body physics as we move to more complex systems capable of quantum information processing or quantum analog simulation. We use exact…
This paper derives and demonstrates a new, purely density-based ab initio approach for calculation of the energies and properties of many-electron systems. It is based upon the discovery of relationships that govern the "mechanics" of the…
We study a two-lane two-species exclusion process inspired by Lin et al. (C. Lin et al. J. Stat. Mech., 2011), that exhibits a non-equilibrium pulsing phase. Particles move on two parallel one-dimensional tracks, with one open and one…
We investigate the dissociation of few-electron circular vertical semiconductor double quantum dot artificial molecules at 0 T as a function of interdot distance. Slight mismatch introduced in the fabrication of the artificial molecules…
We analyze the entanglement between electronic and nuclear motions in molecular wave functions, by using different widely used ansatzes in molecular Hamiltonian models (H$^+_2$ in 1D and the Shin-Metiu model); namely, i) Born-Oppenheimer…
We generalize the exact strong-interaction limit of the exchange-correlation energy of Kohn-Sham density functional theory to open systems with fluctuating particle numbers. When used in the self-consistent Kohn-Sham procedure on…
We study the response of a model micro-electrochemical cell to a large ac voltage of frequency comparable to the inverse cell relaxation time. To bring out the basic physics, we consider the simplest possible model of a symmetric binary…
Reporting extensions of a recently developed approach to density functional theory with correct long-range be-havior (Phys. Rev. Lett. 94, 043002 (2005)). The central quantities are a splitting functional gamma[n] and a complementary…
In this article, the interaction of an arbitrary number of quantum dots, behaving as artificial molecules, with different energy levels and multi-mode electromagnetic field is studied. We make the assumption that each quantum dot can be…
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…
A system of soft ellipsoid molecules confined between two planar walls is studied using classical Density Functional Theory (DFT). Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different…
A class of two-species ({\it three-states}) bimolecular diffusion-limited models of classical particles with hard-core reacting and diffusing in a hypercubic lattice of arbitrary dimension is investigated. The manifolds on which the…
We examine the spectral structure and many-body dynamics of two and three repulsively interacting bosons trapped in a one-dimensional double-well, for variable barrier height, inter-particle interaction strength, and initial conditions. By…
The entanglement properties of two-electron atomic systems have been the subject of considerable research activity in recent years. These studies are still somewhat fragmentary, focusing on numerical computations on particular states of…
We study evolution of entanglement of two two-level atoms placed inside a multilayered microsphere. We show that due to inhomogeneity of the field modes this entanglement essentially depends on the atomic positions (asymmetrical…
We investigate the work dissipated during the irreversible unfolding of single molecules by mechanical force, using the simplest model necessary to represent experimental data. The model consists of two levels (folded and unfolded states)…
Density functional theory is used to describe electrolyte solutions in contact with electrodes of planar or spherical shape. For the electrolyte solutions we consider the so-called civilized model, in which all species present are treated…