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Time-Dependent Density Functional Theory
Time-dependent density functional theory (TDDFT) is based on a set of ideas and theorems quite distinct from those governing ground-state DFT, but emphasizing similar techniques. Today, the use of TDDFT is rapidly growing in many areas of physics, chemistry and materials sciences where direct solution of the Schrödinger equation is too demanding. This is the first comprehensive, textbook-style introduction to the relevant basics and techniques.
The Augmented Spherical Wave Method : A Comprehensive Treatment
The Augmented Spherical Wave (ASW) method is one of the most powerful approaches for handling the requirements of finite basis sets in DFT calculations. While it is particularly suited for the calculation of the electronic, magnetic, and optical properties of solid-state materials, recent developments allow application, in addition, to the elastic properties and phonon spectra. The book addresses all those who want to learn about methods for electronic structure calculations and the ASW method, in particular.
Introducing Molecular Electronics
This volume presents a summary of our current understanding of molecular electronics combined with selected state-of-the-art results at a level accessible to the advanced undergraduate or novice postgraduate. This single book comprises the basic knowledge of both theory and experiment underpinning this rapidly growing field. Concepts and techniques such as density functional theory and charge transport, break junctions and scanning probe microscopy are introduced step-by-step and are subsequently used in specific examples. The text addresses a wide range of systems including molecular junctions made of single-molecules, self-assembled monolayers, carbon nanotubes and DNA.
Equilibrium statistical physics : Phases of matter and phase transitions
This is a textbook which gradually introduces the student to the statistical mechanical study of the different phases of matter and to the phase transitions between them. Throughout, only simple models of both ordinary and soft matter are used but these are studied in full detail. The subject is developed in a pedagogical manner, starting from the basics, going from the simple ideal systems to the interacting systems, and ending with the more modern topics. The latter include the renormalisation group approach to critical phenomena, the density functional theory of interfaces, the topological defects of nematic liquid crystals and the kinematic aspects of the phase transformation process. This textbook provides the student with a complete overview, intentionally at an introductory level, of the theory of phase transitions. References include suggestions for more detailed treatments and four appendices supply overviews of the mathematical tools employed in the text.
Electron Scattering in Solid Matte r: A Theoretical and Computational Treatise
Addressing graduate students and researchers, this book gives a very detailed theoretical and computational description of multiple scattering in solid matter. Particular emphasis is placed on solids with reduced dimensions, on full potential approaches and on relativistic treatments. For the first time approaches such as the Screened Korringa-Kohn-Rostoker method that have emerged during the last 5 – 10 years are reviewed, considering all formal steps such as single-site scattering, structure constants and screening transformations, and also the numerical point of view. Furthermore, a very general approach is presented for solving the Poisson equation, needed within density functional theory in order to achieve self-consistency. Going beyond ordered matter and translationally invariant systems, special chapters are devoted to the Coherent Potential Approximation and to the Embedded Cluster Method, used, for example, for describing nanostructured matter in real space. In a final chapter, physical properties related to the (single-particle) Green’s function, such as magnetic anisotropies, interlayer exchange coupling, electric and magneto-optical transport and spin-waves, serve to illustrate the usefulness of the methods described.
Conceptual density functional theory : Towards a new chemical reactivity theory
This two-volume reference book shows how conceptual density functional theory can reconcile empirical observations within silico calculations using density functional theory, molecular orbital theory, and valence bond theory. The ability to predict properties like electronegativity, acidity/basicity, strong covalent and weak intermolecular interactions as well as chemical reactivity makes DFT directly applicable to almost all problems in applied chemistry, from synthetic chemistry to catalyst design and materials characterization.
Materials Fundamentals of Gate Dielectrics
This book presents materials fundamentals of novel gate dielectrics that are being introduced into semiconductor manufacturing to ensure the continuous scalling of the CMOS devices. This is a very fast evolving field of research so we choose to focus on the basic understanding of the structure, thermodunamics, and electronic properties of these materials that determine their performance in device applications. Most of these materials are transition metal oxides. Ironically, the d-orbitals responsible for the high dielectric constant cause sever integration difficulties thus intrinsically limiting high-k dielectrics. Though new in the electronics industry many of these materials are wel known in the field of ceramics, and we describe this unique connection. The complexity of the structure-property relations in TM oxides makes the use of the state of the art first-principles calculations necessary. Several chapters give a detailed description of the modern theory of polarization, and heterojunction band discontinuity within the framework of the density functional theory. Experimental methods include oxide melt solution calorimetry and differential scanning calorimetry, Raman scattering and other optical characterization techniques, transmission electron microscopy, and x-ray photoelectron spectroscopy.
