相关论文: Rigorous definition of oxidation states of ions in…

In this short viewpoint, we discuss the assignment of ionic charges in solids. We argue that formal oxidation states serve a useful function, and that absolute values of partial charges should be interpreted and applied with caution; the…

We illustrate the main features of a recently proposed method based on ensemble density functional theory to divide rigorously a complex molecular system into its parts [M.H. Cohen and A. Wasserman, J. Phys. Chem. A 111, 2229 (2007)]. The…

In this work we present a new method of approximating the continuum wavefunctions with a discrete basis set. This method aims to be at least compatible with other well known methods of the electronic structure theory to describe processes…

The partition function, $U$, the number of available states in an atom or molecules, is crucial for understanding the physical state of any astrophysical system in thermodynamic equilibrium. There are surprisingly few {\em useful}…

We present an approach to electronic polarization in molecular solids treated as a set of quantum systems interacting classically. Individual molecules are dealt with rigorously as quantum-mechanical systems subject to classical external…

Metal nanoparticles are receiving increased scientific attention owing to their unique physical and chemical properties that make them suitable for a wide range of applications in diverse fields, such as electrochemistry, biochemistry, and…

In quantum field theory, elemental particles are assumed to be point particles. As a result, the loop integrals are divergent in many cases. Regularization and renormalization are necessary in order to get the physical finite results from…

The Modern Theory of Polarization, which rigorously defines the spontaneous electric polarization of a periodic solid and provides a recipe for its computation in electronic structure codes, transformed our understanding of ferroelectricity…

We analyze the diffraction of elementary systems as the electron by light gratings when they are described by charge distributions instead of the usual point-like form. The treatment of the problem is based on the introduction, in analogy…

Ionic crystals, such as solid electrolytes and complex oxides, are central to modern technologies for energy storage, sensing, actuation, and other functional applications. An important fundamental issue in the atomic and quantum-scale…

Ionization is critical in the formation and evolution of plasma dynamics; collisional ionization, in particular, is an often overlooked source of electrons when dealing with laser-plasma interactions. Ionization plays a crucial role in…

The so-called {\it Modern Theory of Polarization}, which rigorously defines the spontaneous polarization of a period solid and provides a route for its computation in electronic structure codes through the Berry phase, is introduced in a…

We propose a microscopic, first-principles description of the ionic conduction in crystals. This formalism allows us to gain new insights into the ideal characteristics of general ionic conducting materials and, in particular, solid…

The study of a positive or negative charge when an atom loses or gains an electron is a custom in both physical and chemical sciences. However, the related principles and phenomena become confusing when studying the concepts of ionization.…

The development of intense high-energy radiation sources and the improvement of techniques for detecting charged fragments have made possible experiments on multiple ionization of a molecule with registration of the momentum and charge of…

The quantum-mechanical expression for the polarization of a crystalline solid does not bear any resemblance to the (trivial) expression for the dipole of a bounded crystallite; and in fact it has been proved via a conceptually different…

An alternative method to the density matrix formalism for the derivation of general expressions of the interaction of polarized atoms with polarized photons and electrons is presented. The expression for the cross-section describing the…

We develop a computational method for modeling electrostatic interactions of arbitrarily-shaped, polarizable objects on colloidal length scales, including colloids/nanoparticles, polymers, and surfactants, dispersed in explicit ion…

The polarization state of the optical electromagnetic field lying several nanometers above complex dielectric structures reveals the intricate light-matter interaction that occurs in this near-field zone. This information can only be…

We formulate the calculation of the ground-state wavefunction and energy of a system of strongly correlated electrons in terms of scattering matrices. A hierarchy of approximations is introduced which results in an incremental expansion of…