相关论文: Nearsightedness of Crystalline Materials and Inter…

The concept of nearsightedeness of electronic matter (NEM) was introduced by W. Kohn in 1996 as the physical principal underlining Yang's electronic structure alghoritm of divide and conquer. It describes the fact that, for fixed chemical…

The fundamental construct of organic chemistry involves understanding molecular behavior through functional groups. Much of computational chemistry focuses on this very principle, but metallic materials are rarely analyzed using these…

Here we explore the use of scanning electron diffraction coupled with electron atomic pair distribution function analysis (ePDF) to understand the local order as a function of position in a complex multicomponent system, a hot rolled,…

The complexity of condensed matter arises from emergent behaviors that cannot be understood by analyzing individual constituents in isolation. While traditional condensed-matter approaches-developed primarily for ideal crystalline…

In an earlier paper, W. Kohn had qualitatively introduced the concept of "nearsightedness" of electrons in many-atom systems. It can be viewed as underlying such important ideas as Pauling's "chemical bond," "transferability" and Yang's…

Discrete element modelling (DEM) is one of the most efficient computational approaches to the fracture processes of heterogeneous materials on mesoscopic scales. From the dynamics of single crack propagation through the statistics of crack…

The modification of electronic band structures and the subsequent tuning of electrical, optical, and thermal material properties is a central theme in the engineering and fundamental understanding of solid-state systems. In this scenario,…

Atomic structures of nanomaterials are inherently dynamic, continuously reshaped through interactions with chemical species and external stimuli. Such dynamics are further amplified as the size and dimensionality of nanomaterials are…

Electronic nearsightedness is one of the fundamental principles governing the behavior of condensed matter and supporting its description in terms of local entities such as chemical bonds. Locality also underlies the tremendous success of…

Noble metal nanoparticles show specific optical properties due to the excitation of localized surface plasmons that make them attractive candidates for highly sensitive bionanosensors. The underlying physical principle is either an…

The Mermin inequality provides a criterion for experimentally ruling out local-realistic descriptions of multiparticle systems. A violation of this inequality means that the particles must be entangled, but does not, in general, indicate…

The need for advanced functional materials is expected to provide a boost in powder metallurgy, where the impurities on powder surfaces is incorporated as at grain boundary segregation. This paper has three aims. First, we analyze whether…

We present a general embedding theory of electronic excitations of a relatively small, localized system in contact with an extended, chemically complex environment. We demonstrate how to include the screening response of the environment…

Nanoelectromechanical systems (NEMSs) are emerging nanoscale elements at the crossroads between mechanics, optics and electronics, with significant potential for actuation and sensing applications. The reduction of dimensions compared to…

Screening effects of electrons on inhomogeneous nuclear matter, which includes spherical, slablike, and rodlike nuclei as well as spherical and rodlike nuclear bubbles, are investigated in view of possible application to cold neutron star…

The science of fractography revolves around the correlation between topographic characteristics of the fracture surface and the mechanisms and external conditions leading to their creation. While being a topic of investigation for…

First principles calculations of the Sigma 5 (310)[001] symmetric tilt grain boundary in Cu with Bi, Na, and Ag substitutional impurities provide evidence that in the phenomenon of Bi embrittlement of Cu grain boundaries electronic effects…

Spatial distributions are presented that quantitatively capture how polymer properties (e.g., segment alignment, density, and potential energy) vary with distance from nascent polymer crystals (nuclei) in prototypical polyethylene melts. It…

Optical properties of materials related to light absorption and scattering are explained by the excitation of electrons. The Bethe-Salpeter equation is the state-of-the-art approach to describe these processes from first principles (ab…

The NMR technique is quite essential as it permits atomic scale measurements in materials. The aim of this article is to present the main parameters accessible to NMR experiments and to relate them to the electronic properties of simple…