A local model for the hardness kernel and related reactivity parameters in density functional theory
- 15 October 1995
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 103 (15) , 6571-6575
- https://doi.org/10.1063/1.470384
Abstract
The local density approximation is used to construct a model for the reactivity parameters defined in density functional theory. Starting from a model for the hardness kernel, equations are derived to compute the softness kernel, local softness and local hardness, global softness and global hardness, the Fukui function and also the electric dipole polarizability. A very simple functional is used to test the equations in some atomic systems. The results are promising. Extensions and applications of the model are discussed.Keywords
This publication has 14 references indexed in Scilit:
- Atomic softness and the electric dipole polarizabilityJournal of Molecular Structure: THEOCHEM, 1993
- Density-functional-theory softness kernelPhysical Review A, 1993
- Roothaan-Hartree-Fock Ground-State Atomic Wave Functions: Slater-Type Orbital Expansions and Expectation Values for Z = 2-54Atomic Data and Nuclear Data Tables, 1993
- Aspects of the Softness and Hardness Concepts of Density‐Functional TheoryIsrael Journal of Chemistry, 1991
- A relationship between the static dipole polarizability, the global softness, and the fukui functionJournal of the American Chemical Society, 1990
- Derivation of a local formula for electron-electron repulsion energyThe Journal of Physical Chemistry, 1988
- A relationship between the charge capacity and the hardness of neutral atoms and groupsThe Journal of Chemical Physics, 1987
- Elementary properties of an energy functional of the first-order reduced density matrixThe Journal of Chemical Physics, 1978
- Atomic and Molecular Polarizabilities-A Review of Recent AdvancesPublished by Elsevier ,1978
- Inhomogeneous Electron GasPhysical Review B, 1964