Related papers: Charge Transfer in Partition Theory
Using electric dipoles to describe light-matter interactions between two entities is a conventional approximation in physics, chemistry, and material sciences. However, the lack of material structures makes the approximation inadequate when…
Atomic partial charges are crucial parameters for Molecular Dynamics (MD) simulations, molecular mechanics calculations, and virtual screening, as they determine the electrostatic contributions to interaction energies. Current methods for…
Many references exist in the density functional theory (DFT) literature to the chemical potential of the electrons in an atom or a molecule. The origin of this notion has been the identification of the Lagrange multiplier $\mu = \partial…
The theoretical approach developed here treats uniformly the direct and indirect mechanisms of dissociative recombination (DR) in a diatomic ion. The present theory is based on electron scattering calculations performed at several…
One-dimensional metals, such as quantum wires or carbon nanotubes, can carry charge in arbitrary units, smaller or larger than a single electron charge. However, according to Luttinger theory, which describes the low-energy excitations of…
An effective Hamiltonian and equations of motion for treating both the resonant dipole-dipole interaction between two-level atoms and the resonant atom-field interaction are derived, which can suitably be used for studying the influence of…
In this letter, we study the radiative heat transfer between two nanoparticles in the near field and in the far field. We find that the heat transfer is dominated by the electric dipole-dipole interaction for dielectric particles and by the…
In this study, we analyze the recently proposed charge transfer fluctuations within a finite pseudo-rapidity space. As the charge transfer fluctuation is a measure of the local charge correlation length, it is capable of detecting…
Electronic polarization is evaluated in pentacene crystals and in thin films on a metallic substrate using a self-consistent method for computing charge redistribution in non-overlapping molecules. The optical dielectric constant and its…
We present a very simple model for the study of charge transport in a molecule patterned on B-DNA. In this model we use a discrete non-linear Schr\"{o}dinger equation to describe electrons propagating along the sugar-phosphate backbone of…
The study is devoted to development of the theory of the heteroatom influence in acyclic polyenes from a local perspective. The charge redistribution due to introduction of heteroatom(s) (X) is decomposed into additive and meaningful…
The charge transfer in low energy (0.25 to 150 eV/amu) H($nl$) + He$^+(1s)$ collisions is investigated using a quasi-molecular approach for the $n=2,3$ as well as the first two $n=4$ singlet states. The diabatic potential energy curves of…
A model for the evaluation of charge-state distributions of fast heavy ions in solid targets is being developed since late eighties in terms of ETACHA code. Time to time it is being updated to deal with more number of electrons and…
The observed limiting fragmentation of charged particle distributions in heavy ion collisions is difficult to explain as it does not apply to the proton spectrum itself. On the other hand, string percolation provides a mechanism to…
LaAlO$_{3}$/SrTiO$_{3}$ heterostructure with polar and non-polar constituents has been shown to exhibit interface metallic conductivity due to fractional charge transfer to the interface. The interface reconstruction by electron…
The scattering phase shift of an electron transferred through a quantum dot is studied within a model Hamiltonian, accounting for both the electron--electron interaction in the dot and a finite temperature. It is shown that, unlike in an…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
A stochastic approach for charge transport in diodes is developed in consistency with the laws of electricity, thermodynamics, and microreversibility. In this approach, the electron and hole densities are ruled by diffusion-reaction…
As the density of matter increases, atomic nuclei disintegrate into nucleons and, eventually, the nucleons themselves disintegrate into quarks. The phase transitions (PT's) between these phases can vary from steep first order to smooth…
A two-electron one-dimensional model of a heteroatomic molecule composed of two open-shell atoms is considered. Including only two electrons isolates and examines the effect that the highest occupied molecular orbital has on the Kohn-Sham…