相关论文: Nearsightedness of Electronic Matter

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…

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…

Electron-electron interactions are at the origin of many exotic electronic properties of materials which have emerged from recent experimental observations. The main important phenomena discovered are related with electronic magnetic…

Quantum entanglement is a concept commonly used with reference to the existence of certain correlations in quantum systems that have no classical interpretation. It is a useful resource to enhance the mutual information of memory channels…

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 Hohenberg-Kohn theorem, a cornerstone of electronic density functional theory, concerns uniqueness of external potentials yielding given ground densities of an ${\mathcal N}$-body system. The problem is rigorously explored in a universe…

Entanglement is one of the most fascinating concepts of modern physics. In striking contrast to its abstract, mathematical foundation, its practical side is, however, remarkably underdeveloped. Even for systems of just two orbitals or sites…

The Schr\"odinger-Pauli theory of electrons in the presence of a static electromagnetic field can be described from the perspective of the individual electron via its equation of motion or `Quantal Newtonian' first law. The law is in terms…

Electronic coherences are key to understanding and controlling photo-induced molecular transformations. We identify a crucial quantum-mechanical feature of electron-nuclear correlation, the projected nuclear quantum momenta, essential to…

Because of the potentially large number of important applications of nonlinear optics, researchers have expended a great deal of effort to optimize the second-order molecular nonlinear-optical response, called the hyperpolarizability. The…

We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…

For properties of interacting electron systems, Kohn-Sham (KS) theory is often favored over many-body perturbation theory (MBPT) owing to its low computational cost. However, the exact KS potential can be challenging to approximate, for…

Probabilities to find a chosen number of electrons in flexible domains of space are calculated for highly correlated wave functions. Quantum mechanics can produce higher probabilities for chemically relevant arrangements of electrons in…

The last two decades, in particular, have witnessed a large volume of research revolving around structure-property correlation in Carbon based nanocomposites, synthesized by several methods.In the simplest of terms, the electronic…

We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…

The Schr\"odinger theory of electrons in an external electromagnetic field can be described from the perspective of the individual electron via the `Quantal Newtonian' laws (or differential virial theorems). These laws are in terms of…

Solving the electronic Schr\"odinger equation for changing nuclear coordinates provides access to the Born-Oppenheimer potential energy surface. This surface is the key starting point for almost all theoretical studies of chemical processes…

A cardinal obstacle to understanding and predicting quantitatively the properties of solids and large molecules is that, for these systems, it is very challenging to describe beyond the mean-field level the quantum-mechanical interactions…

Time-dependent (current) density functional theory for many-electron systems strongly coupled to quantized electromagnetic modes of a microcavity is proposed. It is shown that the electron-photon wave function is a unique functional of the…

Quantum physics rules the dynamics of small objects as they interact over microscopic length scales. Nevertheless, quantum correlations involving macroscopic distances can be observed between entangled photons as well as in atomic gases and…