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Sigma–Pi Separation of the Electron Localization Function and Aromaticity [PDF]

Journal of Chemical Physics, 2004
The electron localization function (ELF) has been separated in its sigma and pi components. The topological analysis of the new ELFsigma and ELFpi functions has been used to quantify the concept of resonance.
Jean C Santos, Renato Contreras, William Tiznado   +2 more
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Electronic Loge Localized Functions for Be

The Journal of Chemical Physics, 1970
A model of complete loge localization is employed in the description of the electronic ground state wavefunction of the beryllium atom. The formal construction of loge localized functions by means of projection operators is discussed. The integrals over loge localized orbitals are approximated by integrals over Hartree–Fock (SCF) and Edmiston ...
Eduardo V. Ludeña, Viviana Amzel
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Localization of electron group functions

International Journal of Quantum Chemistry, 1992
AbstractThe requirements of variational freedom of electron group functions and their spatial separation are basic statements of the group functions method as they are necessary for taking into account the intragroup electron correlation while neglecting the intergroup one. But these requirements seem to be inconsistent with one another.
Boris P. Zapol, Vladimir E. Puchin
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Local electron–electron energy density functionals

The Journal of Chemical Physics, 1981
The total electron–electron interaction energy is derived using an electron gas model for inhomogeneous systems with a finite number of electrons. (AIP)
José L. Gázquez, Juvencio Robles
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Computational Tools for the Electron Localization Function Topological Analysis

Computers & Chemistry, 1999
Summary: The algorithms used to generate three-dimensional grids of the electron localization function ELF, to assign the data points to basins and to perform the integration of the one-electron density and of the pair functions over the basins are described. These algorithms take advantage of the factorization of the Cartesian Gaussian functions which
Bernard Silvi, Franck Fuster, Xenophon Krokidis   +2 more
exaly   +4 more sources

Influence of Core–Valence Separation of Electron Localization Function

Journal of Computational Chemistry, 1997
The electron localization function (ELF) shows too-high values when computed from valence densities only (instead of using the total density). This effect is mainly found when d electrons are present in the outermost shell of the core. Although no pronounced qualitative differences could be noticed in the examples studied up to now, it is found that ...
Andreas Savin, Miroslav Kohout
exaly   +3 more sources

Electron Localization Function

2020
Electron localization function (ELF) is a term used to measure the Pauli repulsion, i.e., which is the probability for an electron to be in the neighborhood of another electron which has the same spin. The concept of spatial localized electrons has been in the center of attention for scientists.
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Determination of the electron localization function from electron density

Chemical Physics Letters, 2002
Approximate determination of electron localization function (ELF) from electron density and its first and second derivatives is described. It is demonstrated that the second-order gradient expansion of the kinetic energy density yields the modified ELF, which exhibits all the features characterizing electron pairing.
Vladimir Tsirelson, Adam Stash
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Localization of electronic wave functions due to local topology

Physical Review B, 1986
We present a simple two-dimensional hopping model for independent electrons which has strictly localized states in addition to the extended states. These localized states can exist either in a band gap or within the continuum. The localized states persist if the lattice periodicity is destroyed.
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Time-dependent electron localization functions for coupled nuclear-electronic motion

The Journal of Chemical Physics, 2004
We study the quantum dynamics in a model system consisting of two electrons and a nucleus which move between two fixed ions in one dimension. The numerically determined wave functions allow for the calculation of time-dependent electron localization functions in the case of parallel spin and of the time-dependent antiparallel spin electron localization
M, Erdmann, E K U, Gross, V, Engel
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