Related papers: When a covalent bond is broken?
In this article we present a generalization of the electron localization function (ELF) that can be used to analyze time-dependent processes. The time-dependent ELF allows the time-resolved observation of the formation, the modulation, and…
We investigate the unfolding of single polyelectrolyte (PE) chains collapsed by trivalent salt under the action of alternating-current (AC) electric fields through computer simulations and theoretical scaling. The results show that a…
It is shown that relative coordinate and momentum of coherent electron pair have the meaning of observables with the help of quadrupole and magnetic moments. Distributions of quadrupole terms of scalar potential are shown. These…
Non-covalent interactions are essential in the description of soft matter, including materials of technological importance and biological molecules. In density-functional theory, common approaches fail to describe dispersion forces, an…
We present a new theoretical approach to neutrino-impact atomic excitation and/or ionization due to neutrino magnetic moments. The differential cross section of the process is given by a sum of the longitudinal and transverse terms, which…
Elastic electron scattering is one of the primary means of investigating materials on the atomic scale. It is usually described by modeling the sample as a fixed, static, perturbative potential, thereby completely neglecting the quantum…
A short critical review of the concept of decoherence, its consequences, and its possible implications for the interpretation of quantum theory is given.
It can be argued that electron correlation, as a concept, deserves the same prominence in general chemistry as molecular orbital theory. We show how it acts as Nature's "chemical glue" at both the molecular and supramolecular levels.…
According to the correspondence principle, classical mechanics and quantum mechanics agree in the semiclassical limit, although presently it has become more and more clear how intriguing would be to try to fix a boundary between them. Here…
To this day, the two-slit electron interference pattern remains shrouded in an inordinate mystery. It continues to defy a logical and rational explanation. This paper will postulate a new "characteristic" pertaining to the electron. If this…
The charge of a polyelectrolyte (PE) controls myriads of phenomena in biology, biotechnology, and materials science, but still remains elusive from an understanding. Considering the adsorption of counterions on an isolated PE chain, an…
Within a quasipotential framework a relativistic analysis is presented of the deuteron current. Assuming that the singularities from the nucleon propagators are important, a so-called equal time approximation of the current is constructed.…
The Resonating Valence Bond theory of the chemical bond was introduced soon after the discovery of quantum mechanics and has contributed to explain the role of electron correlation within a particularly simple and intuitive approach where…
The interaction of a fast electron with a photonic crystal is investigated by solving the Maxwell equations exactly for the external field provided by the electron in the presence of the crystal. The energy loss is obtained from the…
A recent development in quantum chemistry has established the quantum mutual information between orbitals as a major descriptor of electronic structure. This has already facilitated remarkable improvements of numerical methods and may lead…
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…
Spin-entanglement of two electrons occupying two spatial regions -- domains -- is expressed in a compact form in terms of spin-spin correlation functions. The power of the formalism is demonstrated on several examples ranging from…
We introduce a theory that exposes the fundamental and previously overlooked connection between the correlation among electrons and the degree of quantum coherence of electronic states in matter. For arbitrary states, the effects only…
We present a review of the problem of finding out whether a quantum state of two or more parties is entangled or separable. After a formal definition of entangled states, we present a few criteria for identifying entangled states and…
The robustness of multipartite entanglement of systems undergoing decoherence is of central importance to the area of quantum information. Its characterization depends however on the measure used to quantify entanglement and on how one…