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This book provides an intuitive yet sound understanding of how structure and properties of solids may be related. The natural link is provided by the band theory approach to the electronic structure of solids. The chemically insightful concept of orbital interaction and the essential machinery of band theory are used throughout the book to build links between the crystal and electronic structure of periodic systems. In such a way, it is shown how important tools for understandingproperties of solids like the density of states, the Fermi surface etc. can be qualitatively sketched and used to ei

Solids. --- Electronic structure. --- Structure, Electronic --- Atomic structure --- Energy-band theory of solids --- Solid state physics --- Transparent solids

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The study of the electronic structure of materials is at a momentous stage, with the emergence of computational methods and theoretical approaches. Many properties of materials can now be determined directly from the fundamental equations for the electrons, providing insights into critical problems in physics, chemistry, and materials science. This book provides a unified exposition of the basic theory and methods of electronic structure, together with instructive examples of practical computational methods and real-world applications. Appropriate for both graduate students and practising scientists, this book describes the approach most widely used today, density functional theory, with emphasis upon understanding the ideas, practical methods and limitations. Many references are provided to original papers, pertinent reviews, and widely available books. Included in each chapter is a short list of the most relevant references and a set of exercises that reveal salient points and challenge the reader.

Electronic structure --- Electronics and optics of solids --- Electronic structure. --- Structure électronique --- Structure, Electronic --- Atomic structure --- Energy-band theory of solids --- Monograph

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Charge Sensitivity Analysis (CSA) represents a linear response treatment of molecular systems, based upon the chemical potential and hardness/softness concepts established within density functional theory (DFT). Recently, it has been shown to provide an attractive framework leading to novel approaches to chemical reactivity of open systems. The monograph presents the conceptual and methodological basis of the CSA covering its DFT roots, alternative resolutions and representations, sensitivities of closed and open atomic and molecular systems, charge stability criteria and relaxational effects

Electronic structure. --- Reactivity (Chemistry) --- Chemical reaction, Conditions and laws of --- Chemical reactions --- Structure, Electronic --- Atomic structure --- Energy-band theory of solids --- Chemical thermodynamics --- Chemical structure --- fysicochemie

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The first volume of this two part series is concerned with the fundamental aspects of relativistic quantum theory, outlining the enormous progress made in the last twenty years in this field. The aim was to create a book such that researchers who become interested in this exciting new field find it useful as a textbook, and do not have to rely on a rather large number of specialized papers published in this area.·No title is currently available that deals with new developments in relativistic quantum electronic structure theory·Interesting and relevant to graduate students in chemi

Quantum chemistry. --- Electronic structure. --- Chimie quantique --- Structure électronique --- Relativistic quantum theory. --- Relativistic quantum mechanics --- Quantum theory --- Special relativity (Physics) --- Chemistry, Quantum --- Chemistry, Physical and theoretical --- Excited state chemistry --- Structure, Electronic --- Atomic structure --- Energy-band theory of solids

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This 2003 book relates the complete set of strength characteristics of constituent atoms to their electronic structures. These relationships require knowledge of both the chemistry and physics of materials. The book uses both classical and quantum mechanics, since both are needed to describe these properties, and begins with short reviews of each. Following these reviews, the three major branches of the strength of materials are given their own sections. They are: the elastic stiffnesses; the plastic responses; and the nature of fracture. This work will be of great value to academic and industrial research workers in the sciences of metallurgy, ceramics, microelectronics and polymers. It will also serve well as a supplementary text for the teaching of solid mechanics.

Strength of materials. --- Electronic structure. --- Structure, Electronic --- Atomic structure --- Energy-band theory of solids --- Architectural engineering --- Engineering, Architectural --- Materials, Strength of --- Resistance of materials --- Building materials --- Flexure --- Mechanics --- Testing --- Elasticity --- Graphic statics --- Strains and stresses