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The atomic cluster expansion (ACE) efficiently parameterizes complex energy surfaces of pure elements and alloys. Due to the local nature of the many-body basis, ACE is inherently local or semilocal for graph ACE. Here, we employ…
A detailed simple model is applied to study a metallic cluster. It is assumed that the ions and delocalized electrons are distributed randomly throughout the cluster. The delocalized electrons are assumed to be degenerate. A spherical ball…
We have carried out calculations of electron transport through a metal-molecule-metal junction with metal nanoclusters taking the part of electrodes. We show that negative differential resistance peaks could appear in the current-voltage…
Novel low-band-gap copolymer oligomers are proposed on the basis of density functional theory (DFT) quantum chemical calculations of photophysical properties. These molecules have an electron donor-accepter (D-A) architecture involving…
According to density functional theory, any chemical property can be inferred from the electron density, making it the most informative attribute of an atomic structure. In this work, we demonstrate the use of established physical methods…
We present results of electronic structure calculations for aluminium contacts of atomic size, based on density functional theory and the local density approximation. Addressing the atomic orbitals at the neck of the nanocontact, we find…
The central quantity of density functional theory is the so-called exchange-correlation functional. This quantity encompasses all non-trivial many-body effects of the ground-state and has to be approximated in any practical application of…
It is shown that at low temperatures and moderate electron dephasing the electron transmission function reveales a structure containing information about donor/acceptor sites effectively participating in the electron transfer (ET) processes…
Electronic transport properties for single-molecule junctions have been widely measured by several techniques, including mechanically controllable break junctions, electromigration break junctions or by means of scanning tunneling…
The rate of electron transfer between a molecular species and a metal, each at a different local temperature, is examined theoretically through implementation of a bithermal (characterized by two temperatures) Marcus formalism. Expressions…
The inelastic scattering of electrons is one route to study the vibrational and electronic properties of materials. Such experiments, also called electron energy-loss spectroscopy, are particularly useful for the investigation of the…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
We consider an electronic bound state of the usual, non-relativistic, molecular Hamiltonian with Coulomb interactions and fixed nuclei. Away from appropriate collisions, we prove the real analyticity of all the reduced densities and density…
Accurate prediction of the thermal and electrical conductivities of materials under extremely high temperatures is essential in high-energy-density physics. These properties govern processes such as stellar core dynamics, planetary magnetic…
The coupling of an electron monochromator (EM) to a mass spectrometer (MS) has created a new analytical technique, EM-MS, for the investigation of electrophilic compounds. This method provides a powerful tool for molecular identification of…
In this paper, we use density functional theory to calculate the electronic structure and properties of 46 metallic and semi-metallic elements. The binding energy and bond charge model (BBC) model is combined with the tight binding and…
The effect of electron-phonon interactions in the conductance through metallic atomic wires is theoretically analyzed. The proposed model allows to consider an atomic size region electrically and mechanically coupled to bulk electrodes. We…
The derivative discontinuity of the exchange-correlation functional of density-functional theory is cast as the difference of two types of electron affinities. We show that standard Kohn-Sham calculations can be used to calculate both…
The modern means of controlled irradiation by femtosecond lasers or swift heavy ion beams can transiently produce such energy densities in samples that reach collective electronic excitation levels of the warm dense matter state where the…
Using a theory of polarizable fluids, we extend a variational treatment of an excess electron to the many-electron case corresponding to finite metal concentrations in metal-ammonia solutions (MAS). We evaluate dielectric, optical, and…