Density–Functional Methods in Chemistry and Materials Science

Used in materials science, physical chemistry and physics, density functional methods provide a unifying description of electronic properties applicable to all materials while also giving specific information on the system under study. A large number of very different materials and systems (atoms, molecules, macromolecules, clusters, bulk solids, surfaces and interfaces) are presently being studied with methods based on density functional formalism. Density Functional Methods in Chemistry and Materials Science reports the results of this research. This book will be of particular interest to those research materials science from a theoretical standpoint. This work will demonstrate how the formalism has become a methodology leading to useful information on structural and electronic properties of a broad range of materials.

Spis treści:
Partial table of contents:
Acidity and Basicity: The Role of Electronegativity, Hardness and Softness (P. Geerlings, et al.).
Some Recent Density–Functional Studies of Molecular Systems (M. Springborg).
Clusters –
A Density–Functional Story (R. Jones).
Calculations of EPR Parameters and Radical–Matrix Interactions (L. Eriksson).
Structural and Electronic Properties of Polymeric Systems (M. Springborg).
Electronic Structure Calculations for Crystalline Materials (V. Eyert).
Point Defects in Solids (M. Puska & M. Nieminen).
Cluster Expansions: The Link Between Density–Functional Methods and Alloy Thermodynamics.
Index.