Topic
Electron localization function
About: Electron localization function is a research topic. Over the lifetime, 3475 publications have been published within this topic receiving 206789 citations.
Papers published on a yearly basis
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Papers
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Abstract: Generalized gradient approximations (GGA’s) for the exchange-correlation energy improve upon the local spin density (LSD) description of atoms, molecules, and solids. We present a simple derivation of a simple GGA, in which all parameters (other than those in LSD) are fundamental constants. Only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked. Improvements over PW91 include an accurate description of the linear response of the uniform electron gas, correct behavior under uniform scaling, and a smoother potential. [S0031-9007(96)01479-2] PACS numbers: 71.15.Mb, 71.45.Gm Kohn-Sham density functional theory [1,2] is widely used for self-consistent-field electronic structure calculations of the ground-state properties of atoms, molecules, and solids. In this theory, only the exchange-correlation energy EXC › EX 1 EC as a functional of the electron spin densities n"srd and n#srd must be approximated. The most popular functionals have a form appropriate for slowly varying densities: the local spin density (LSD) approximation Z d 3 rn e unif
188,495 citations
TL;DR: In this paper, the Hartree-Fock parallel spin probability was used to identify localized electronic groups in atomic and molecular systems, which is completely independent of unitary orbital transformations.
Abstract: We introduce in this work a new approach to the identification of localized electronic groups in atomic and molecular systems. Our approach is based on local behavior of the Hartree–Fock parallel‐spin pair probability and is completely independent of unitary orbital transformations. We derive a simple ‘‘electron localization function’’ (ELF) which easily reveals atomic shell structure and core, binding, and lone electron pairs in simple molecular systems as well.
6,185 citations
TL;DR: In this paper, a topological analysis of local quantum-mechanical functions related to the Pauli exclusion principle is presented, where the local maxima of these functions define "localization attractors", of which there are only three basic types: bonding, non-bonding and core.
Abstract: THE definitions currently used to classify chemical bonds (in terms of bond order, covalency versus ionicity and so forth) are derived from approximate theories1–3 and are often imprecise. Here we outline a first step towards a more rigorous means of classification based on topological analysis of local quantum-mechanical functions related to the Pauli exclusion principle. The local maxima of these functions define 'localization attractors', of which there are only three basic types: bonding, non-bonding and core. Bonding attractors lie between the core attractors (which themselves surround the atomic nuclei) and characterize the shared-electron interactions. The number of bond attractors is related to the bond multiplicity. The spatial organization of localization attractors provides a basis for a well-defined classification of bonds, allowing an absolute characterization of covalency versus ionicity to be obtained from observable properties such as electron densities.
3,828 citations
Book•
18 Apr 2005TL;DR: In this article, the physics of the interacting electron liquid in a broad variety of systems, including metals, semiconductors, artificial nano-structures, atoms and molecules, is discussed.
Abstract: Modern electronic devices and novel materials often derive their extraordinary properties from the intriguing, complex behavior of large numbers of electrons forming what is known as an electron liquid. This book provides an in-depth introduction to the physics of the interacting electron liquid in a broad variety of systems, including metals, semiconductors, artificial nano-structures, atoms and molecules. One, two and three dimensional systems are treated separately and in parallel. Different phases of the electron liquid, from the Landau Fermi liquid to the Wigner crystal, from the Luttinger liquid to the quantum Hall liquid are extensively discussed. Both static and time-dependent density functional theory are presented in detail. Although the emphasis is on the development of the basic physical ideas and on a critical discussion of the most useful approximations, the formal derivation of the results is highly detailed and based on the simplest, most direct methods.
1,921 citations
TL;DR: In this paper, the properties of quasi-two-dimensional semiconductor quantum dots are reviewed, and the formation of the so-called maximum-density droplet and its edge reconstruction is discussed.
Abstract: The properties of quasi-two-dimensional semiconductor quantum dots are reviewed. Experimental techniques for measuring the electronic shell structure and the effect of magnetic fields are briefly described. The electronic structure is analyzed in terms of simple single-particle models, density-functional theory, and "exact" diagonalization methods. The spontaneous magnetization due to Hund's rule, spin-density wave states, and electron localization are addressed. As a function of the magnetic field, the electronic structure goes through several phases with qualitatively different properties. The formation of the so-called maximum-density droplet and its edge reconstruction is discussed, and the regime of strong magnetic fields in finite dot is examined. In addition, quasi-one-dimensional rings, deformed dots, and dot molecules are considered. (Less)
1,478 citations
Related Topics (5)
Performance Metrics
| Year | Papers |
|---|---|
| 2025 | 3 |
| 2024 | 12 |
| 2023 | 22 |
| 2022 | 45 |
| 2021 | 155 |
| 2020 | 100 |