This book delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of wave-function-based, density-based (DFT) and hybrid hamiltonians. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties.

The NATO Advanced Study Institute on "Quantum Chemistry of Polymers; Solid State Aspects" lIIas held at the MARITIM Congress Hotel Braunlage/Harz in the Federal Republic of Germany from July 25 - August 5, 1983. We lIIish to express our deep gratitude to the NATO Scientific Affairs Division, the main sponsor of the Institute, and to the National Foundation for Cancer Research, Bethesda, Maryland for their substantial support. We sincerely thank Dr. Craig Sinclair, Director of the NATO Advanced Study Institutes program as lIIell as the IIIhole Advanced Study Institute/Advanced Research Workshop Advisory Board of the NATO Scientific Affairs Division, IIIho have honored us by holding their external annual meeting during this School in Braunlage. We are very much indebted also to Dr. Mario Di Lullo, Director of the Advanced Research Workshop program of the NATO Scientific Affairs Division IIIho together lIIith Dr. Sinclair has given a very informative lecture about the NATO ASI/ARW programs. Special thanks are due to Mr. Franklin Salisbury, Executive Director of the National Foundation for Cancer Research, to Mrs. Tamara Salisbury, Deputy Director of the National Foundation for Cancer Research and to Dr. Mary Hennen Aldridge, President of the National Foundation for Cancer Research, IIIho also honored the School lIIith their presence.

The· simplest picture of an atom, a molecule or a solid is the picture of its distribution of charge. It is obtained by specifying the positions of the atomic nuclei and by showing how the density, p(E), of the electronic charge-cloud varies from place to place. A much more detailed picture is provided by the many-electron wavefunction. This quantity shows not only the arrangement of the electrons with respect to the nuclei, but also the arrangement of the electrons with respect to each other, and it allows the evaluation of the total energy and other properties. The many-electron wavefunction is in principle obtained by solving the many-electron Schrodinger equation for the motion of the interacting electrons under the influ ence of the nuclei, but in practice the equation is unsolvable, and it is necessary to proceed by methods of approximation. Needless to say, .such methods will as a rule depend on the complexity of the system considered.

In recent years, interest in the preparation and characterization of nanostructured materials has grown due to their distinctive properties and potential technological applications. Nanoscale materials represent a new realm of matter and offer widespread possibilities for contributions to science and technology. Nanoscale Materials in Chemistry explores the vast potential of nanomaterials and serves as essential reading for the entire science community. The extensive coverage of Nanoscale Materials in Chemistry presents a thorough introduction to the field of nanostructured materials, including chemical synthesis methods, bonding theories, and applications. Because nanomaterials are finding more applications in the real world, this text contains up-to-date treatment of such topics as: Metals, semiconductor nanocrystals, and ceramics Double layers, optical properties, and the electrochemistry of metal nanoparticles Chemical and catalytic aspects of nanocrystals Specific heats and melting points of nanocrystalline materials Authored by world-renowned experts in the field of nanotechnology, Nanoscale Materials in Chemistry is suitable as a primary text for graduate courses and is a reliable resource for scientists.

This new edition of the well-received introduction to solid-state physics provides a comprehensive overview of the basic theoretical and experimental concepts of materials science. Experimental aspects and laboratory details are highlighted in separate panels that enrich text and emphasize recent developments. Notably, new material in the third edition includes sections on important new devices, aspects of non- periodic structures of matter, phase transitions, defects, superconductors and nanostructures. Students will benefit significantly from solving the exercises given at the end of each chapter. This book is intended for university students in physics, materials science and electrical engineering. It has been thoroughly updated to maintain its relevance and usefulness to students and professionals.

Advances in Quantum Chemistry

Computational chemistry is increasingly used in most areas of molecular science including organic, inorganic, medicinal, biological, physical, and analytical chemistry. Researchers in these fields who do molecular modelling need to understand and stay current with recent developments. This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Two chapters focus on molecular docking, one of which relates to drug discovery and cheminformatics and the other to proteomics. In addition, this volume contains tutorials on spin-orbit coupling and cellular automata modeling, as well as an extensive bibliography of computational chemistry books. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry."—JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)."—JOURNAL OF THE AMERICAN CHEMICAL SOCIETY