Density Functional Theory of Molecules, Clusters, and Solids
Author:   D.E. Ellis
Publisher:   Springer
Edition:   Softcover reprint of the original 1st ed. 1996
Volume:   12
ISBN:  

9789401042185


Pages:   320
Publication Date:   05 November 2012
Format:   Paperback
Availability:   Manufactured on demand   Availability explained
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Density Functional Theory of Molecules, Clusters, and Solids


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Overview

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.

Full Product Details

Author:   D.E. Ellis
Publisher:   Springer
Imprint:   Springer
Edition:   Softcover reprint of the original 1st ed. 1996
Volume:   12
Dimensions:   Width: 16.00cm , Height: 1.80cm , Length: 24.00cm
Weight:   0.532kg
ISBN:  

9789401042185


ISBN 10:   9401042187
Pages:   320
Publication Date:   05 November 2012
Audience:   Professional and scholarly ,  Professional & Vocational
Format:   Paperback
Publisher's Status:   Active
Availability:   Manufactured on demand   Availability explained
We will order this item for you from a manufactured on demand supplier.

Table of Contents

1. Fermi Holes and Coulomb Holes.- 2. Nonlocal Density Functionals for Exchange and Correlation: Theory and Applications.- 3. The Application of Nonlocal and Self-Consistent Density Functional Theory to Molecular Problems.- 4. Density Functional Calculations on Special Clusters.- 5. Clusters and Cluster Reactions.- 6. LDF Electronic Structure of Fullerene Tubules.- 7. Electronic Structure of Solid-State Systems Via the Divide-and-Conquer Method.- 8. Local Density Calculation of the Optical Properties of Insulators.- 9. Defect Structure of Solids.- 10. Embedded Clusters: A Viable Approach for Surfaces and Impurities.

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