We describe electron transport through small metallic grains with Coulomb blockade effects beyond the perturbative regime. For this purpose we study the real-time evolution of the reduced density matrix of the system. In the first part of the paper we present a diagrammatic expansion for not too high junction conductance, h/4πeRt ∼ 1, in a basis of charge states. Quantum fluctuations renormaliz...

Electron density is a fundamental quantity that enables understanding of the chemical bonding in a molecule or in a solid and the chemical/physical property of a material. Because electrons have a charge and a spin, two kinds of electron densities are available. Moreover, because electron distribution can be described in momentum or in position space, charge and spin density have two definition...

A theoretical-guided design concept aiming to achieve highly efficient unidirectional charge transfer and multi-charge separation upon successive photoexcitation for light-harvesting dyes in the scope of supramolecular photocatalysts is presented. Four 4H-imidazole-ruthenium(ii) complexes incorporating a biimidazole-based electron-donating ligand sphere have been designed based on the well-know...

This paper proposes a numerical model for describing charge accumulation in electron-beam irradiated low density polyethylene. The model is bipolar, and based on a previous model dedicated to space charge accumulation in solid dielectrics under electrical stress. It encompasses the generation of positive and negative charges due to the electron beam and their transport in the insulation. A sens...

Time-resolved crystallography and density functional theory calculations are used to analyze the geometric and electronic changes that occur upon photoexcitation of [Cu(I)(dmp)(dppe)](+) in crystalline [Cu(I)(dmp)(dppe)][PF(6)] [dmp = 2,9-dimethyl-1,10-phenanthroline; dppe = 1,2-bis(diphenylphosphino)ethane]. In the pump-probe experiment, laser and X-ray pulses are synchronized to capture an im...

The Chemical Hamiltonian Approach ~CHA! versions of the Roothaan and Kohn–Sham equations, labeled CHA/F and CHA/DFT, respectively, have been used to obtain the basis set superposition error ~BSSE!-corrected first-order electron density of the hydrogen fluoride dimer with several basis sets. We have analyzed the effect of BSSE in terms of the electronic relaxation, i.e., the redistribution of th...

We have demonstrated that the island nucleation in the initial stage of epitaxial thin film growth can be tuned by substrate surface charge doping. This charge effect was investigated using spin density functional theory calculation in Fe-deposition on graphene substrate as an example. It was found that hole-doping can noticeably increase both Fe-adatom diffusion barrier and Fe interadatom repu...

We calculate exactly the vacuum polarization charge density in the field of a subcritical Coulomb impurity, Z|e|/r, in graphene. Our analysis is based on the exact electron Green's function, obtained by using the operator method, and leads to results that are exact in the parameter Zalpha, where alpha is the "fine-structure constant" of graphene. Taking into account also electron-electron inter...

The magnetic properties of molecular structures can be tailored by chemical synthesis or bottom-up assembly at the atomic scale. We used scanning tunneling microscopy to study charge and spin transfer in individual complexes of transition metals with the charge acceptor, tetracyanoethylene (TCNE). The complexes were formed on a thin insulator, Cu2N on Cu(100), by manipulation of individual atom...

The effect of the exchange-correlation potential in ab initio electron transport calculations is investigated by constructing optimized effective potentials using different energy functionals or the electron density from second-order perturbation theory. The authors calculate electron transmission through two atomic chain systems, one with charge transfer and one without. Dramatic effects are c...