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Density Functional Theory of Molecules, Clusters, and Solids

Understanding Chemical Reactivity 12

Erschienen am 05.11.2012, 1. Auflage 2012
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Bibliografische Daten
ISBN/EAN: 9789401042185
Sprache: Englisch
Umfang: viii, 320 S., 76 s/w Illustr.
Einband: kartoniertes Buch

Beschreibung

InhaltsangabeEditor's Foreword. 1. Fermi Holes and Coulomb Holes; M.A. Buijse, E.J. Baerends. 2. Nonlocal Density Functionals for Exchange and Correlation: Theory and Applications; J.P. Perdew. 3. The Application of Nonlocal and Self-Consistent Density Functional Theory to Molecular Problems; Liangyou Fan, T. Ziegler. 4. Density Functional Calculations on Special Clusters; B.I. Dunlap. 5. Clusters and Cluster Reactions; P. Jena, S.N. Khanna, B.K. Rao. 6. LDF Structure of Fullerene Tubules; J.W. Mintmire. 7. Electronic Structure of Solid-State Systems via the Divide and Conquer Method; Weitao Yang, Zhongxiang Zhou. 8. Local Density Calculation of the Optical Properties of Insulators; W.Y. Ching. 9. Defect Structure of Solids; V.A. Gubanov, A.L. Invanovsky. 10. Embedded Clusters: a Viable Approach for Surfaces and Impurities; D.E. Ellis, J. Guo. Index.