Density-Functional Methods in Chemistry and Materials Science

Michael Springborg (University Konstanz, Germany)

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English

John Wiley & Sons Inc
15 August 1997

Chemical physics; Quantum & theoretical chemistry; Solid state chemistry; Materials science

Series: Wiley Research Series in Theoretical Chemistry

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.

Edited by: Michael Springborg (University Konstanz Germany)
Imprint: John Wiley & Sons Inc
Country of Publication: United States
Dimensions: Height: 251mm, Width: 195mm, Spine: 32mm
Weight: 907g
ISBN: 9780471967590
ISBN 10: 0471967599
Series: Wiley Research Series in Theoretical Chemistry
Pages: 374
Publication Date: 15 August 1997
Audience: College/higher education , Professional and scholarly , Professional & Vocational , A / AS level , Further / Higher Education
Format: Hardback
Publisher's Status: Active

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.

Prof. Dr. Michael Springborg heads up of the three groups in Physical Chemistry at the University of Saarland where the main activities concentrate on teaching and research.