Density Functional Theory of Molecules, Clusters, and Solids

✍ Scribed by M. A. Buijse (auth.), D. E. Ellis (eds.)

Publisher: Springer Netherlands
Year: 1996
Tongue: English
Leaves: 321
Series: Understanding Chemical Reactivity 12
Edition: 1
Category: Library

No coin nor oath required. For personal study only.

✦ Synopsis

Rapid advances are taking place in the application of density functional theory (DFT) to describe complex electronic structures, to accurately treat large systems and to predict physical and chemical properties. Both theoretical content and computational methodology are developing at a pace which offers researchers new opportunities in areas such as quantum chemistry, cluster science, and solid state physics.
This volume contains ten contributions by leading scientists in the field and provides an authoritative overview of the most important developments. The book focuses on the following themes: determining adequate approximations for the many-body problem of electronic correlations; how to transform these approximations into computational algorithms; applications to discover and predict properties of electronic systems; and developing the theory.
For researchers in surface chemistry, catalysis, ceramics and inorganic chemistry.

✦ Table of Contents

Front Matter....Pages i-viii
Fermi Holes and Coulomb Holes....Pages 1-46
Nonlocal Density Functionals for Exchange and Correlation: Theory and Applications....Pages 47-66
The Application of Nonlocal and Self-Consistent Density Functional Theory to Molecular Problems....Pages 67-95
Density Functional Calculations on Special Clusters....Pages 97-121
Clusters and Cluster Reactions....Pages 123-151
LDF Electronic Structure of Fullerene Tubules....Pages 153-175
Electronic Structure of Solid-State Systems via the Divide-and-Conquer Method....Pages 177-188
Local Density Calculation of the Optical Properties of Insulators....Pages 189-222
Defect Structure of Solids....Pages 223-261
Embedded Clusters: A Viable Approach for Surfaces and Impurities....Pages 263-309
Back Matter....Pages 311-320

✦ Subjects

Inorganic Chemistry;Physical Chemistry;Solid State Physics;Spectroscopy and Microscopy

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