Electron localization function - Wikipedia
In quantum chemistry, the electron localization function (ELF) is a measure of the likelihood of finding an electron in the neighborhood space of a reference electron located at a given point and with the same spin.
Chapter 5 Understanding and using the electron localization function
Jan 1, 2007 · Electron localization function (ELF) helps in understanding the empirical concept of electron localization, specially the pair electron localization in the spirit of Lewis structures. This chapter discusses the principal ingredients involved in …
Density functional theory for d‐ and f‐electron materials and …
Feb 12, 2016 · By realizing the ability of the electron localization function, ELF, to distinguish regions in space where confinement, surface, and uniform electron gas behavior of the Kohn–Sham particles dominates the physics, we propose a scheme for constructing a global exchange-correlation functional that accurately describes systems where these three ...
Electron localization function - University of Cambridge
A formulation for ELF in DFT has been developed by Savin et al. (1992). This DFT-ELF approach evaluates the Pauli kinetic energy density based on the diagonal elements of the one-particle density matrix (the electron density).
DFT potentials from a chemical perspective: Anatomy of electron …
May 15, 2023 · Unlike other common descriptors as ELF, LOL, etc., it characterizes all physical effects responsible for (de)localization of electrons, namely: an exchange hole depth, its tendency to change, a sensitivity of an exchange correlation hidden in a pair density and kinetic potential to local variations in electron density.
Determination of the electron localization function from electron ...
Jan 4, 2002 · Electron localization function η DFT in the (1 0 0) plane of MgO. Solid lines correspond to values η DFT ⩾0.5 (line interval is 0.05), while broken lines correspond to values η DFT <0.5 (line interval is 0.10).
Abstract. Localization, kðAÞ, and delocalization indices, dðA;BÞ, as defined in the atoms in molecules theory, are a convenient tool for the analysis of molecular electronic structure from an electron-pair perspective. These indi-ces can be calculated at any level of theory, provided that first- and second-order electron densities are ...
We introduce a functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron localization with a …
Electron localisation descriptors in ONETEP: a tool for …
Jun 24, 2020 · The electron localisation function (ELF) , devised by Edgecombe and Becke for Hartree–Fock (HF) calculations in 1990 and later extended to density functional theory (DFT) by Schmider and Becke in 2000 , provides a useful tool for understanding chemical bonding from electronic structure calculations. The ELF indicates where pairs of electrons ...
DFT potentials from a chemical perspective: Anatomy of electron …
May 15, 2023 · The v f $$ {v}_f $$ components provide a unique opportunity to compare the influence of the mentioned physical effects on electron (de)localization. This merges physical and chemical views of electron delocalization using functions appearing in density functional theory.