β Scribed by Chermette, H.
No coin nor oath required. For personal study only.
The theoretical description of charge distribution, and related properties, such as chemical reactivity descriptors of chemical compounds, has Ε½ . greatly benefited from the development of density functional theory DFT methods. Indeed, most concepts stemmed from DFT but, up to now, they have been used mostly within semiempirical MO methods, HartreeαFock, or post-HartreeαFock methods. During the last decade, however, DFT has enabled theoretical chemistry to predict accurately structures and energetics of clusters and molecules. Therefore, more attention should also now be paid to these reactivity descriptors determined directly from DFT calculations. In this work, chemical reactivity is explored in DFT through a functional Taylor expansion of energy that introduces various energy derivatives of chemical significance. This review summarizes their main features and examines the limitations of some indexes presently used for the characterization of reactivity. Also, several perspectives are given.
π SIMILAR VOLUMES
Density functional theory for a single excited state is presented using Kato's theorem and the concept of adiabatic connection. The degenerate case is also detailed. The optimized potential method is generalized. The generalized Krieger, Li, and Ε½ . Iafrate KLI approximation is derived.
A multigrid method for real-space solution of the KohnαSham equations is presented. By using this multiscale approach, the problem of critical slowing down typical of iterative real-space solvers is overcome. The method scales linearly in computer time with the number of electrons if the orbitals ar