Density Functional Theory of Molecules, Clusters, and Solids

ISBN-13: 9789401042185 / Angielski / Miękka / 2012 / 320 str.

D. E. Ellis

Opis

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.

Spis treści

Editor'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.