๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

A modified version of the electron localization function (ELF)

โœ Scribed by P. Fuentealba

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
208 KB
Volume
69
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

โœฆ Synopsis

Using some relationships derived from the density functional version of the virial theorem, an approximated kinetic energy density is constructed. This is used to ลฝ . implement a modified version of the electron localization function ELF . Its principal differences with the original ELF are that it does not depend on the orbitals and it reduces to zero when the distance r to the nucleus goes to 0 or infinity. Otherwise, it reproduces all the properties of the ELF function. However, the conceptual interpretation of ELF as coming from the pair probability is lost.

๐Ÿ“œ SIMILAR VOLUMES

Density functional study of atomic elect
Density functional study of atomic electron affinities using a nonlocal exchange and a local correlation functional
โœ N. A. Cordero; J. A. Alonso ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 164 KB

We present in this work self-consistent density functional theory DFT calculations on atomic electron affinities performed with nonlocal exchange and a local Coulomb correlation functionals. The exchange functionals are the weighted spin-density ลฝ . ลฝ . approximation WSDA symmetrized following the i

Hartreeโ€“Fock calculations in the context
Hartreeโ€“Fock calculations in the context of the local-scaling transformation version of density functional theory. Applications to the Lithium and Beryllium atoms
โœ R. Lรณpez-Boada; E. V. Ludeรฑa ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 209 KB ๐Ÿ‘ 1 views

We advance a reformulation of the HartreeแŽFock problem in the context of the local-scaling transformation version of density functional theory. Explicit functionals of the energy are obtained. These functionals are expressed in terms of both the one-particle density and the local-scaling transformat

Information entropy as a measure of the
Information entropy as a measure of the quality of an approximate electronic wave function
โœ ร. Nagy; Robert G. Parr ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 327 KB ๐Ÿ‘ 1 views

The Ghosh-Berkowitz-Parr macroscopic thermodynamic description of an electronic ground state is reviewed. The information entropy defined in this theory is calculated for several atoms using Hartree-Fock and double-zeta wave functions. It is shown that the information entropy is a measure of wave fu