The TACC-2012 conference will be held at the University of Pavia, Italy, from 2 to 7 September, 2012. It is intended to convene a world-class group of scientists to discuss their forefront research on
The second edition of this popular textbook has been revised to improve explanations and to add topics which were not featured in the first edition. It also contains extended, updated examples and ref
This contributed volume summarizes recent theoretical developments in plasmonics and its applications in physics, chemistry, materials science, engineering, and medicine. It focuses on recent advances
This volume offers a coherent account of the concepts that underlie different approaches devised for the determination of free energies. It provides insight into the theoretical and computational foun
The study of electronic structure of materials is at a momentous stage, with new computational methods and advances in basic theory. Many properties of materials can be determined from the fundamental equations, and electronic structure theory is now an integral part of research in physics, chemistry, materials science and other fields. This book provides a unified exposition of the theory and methods, with emphasis on understanding each essential component. New in the second edition are recent advances in density functional theory, an introduction to Berry phases and topological insulators explained in terms of elementary band theory, and many new examples of applications. Graduate students and research scientists will find careful explanations with references to original papers, pertinent reviews, and accessible books. Each chapter includes a short list of the most relevant works and exercises that reveal salient points and challenge the reader.
The field of relativistic electronic structure theory is generally not part of theoretical chemistry education, and is therefore not covered in most quantum chemistry textbooks. This is due to the fac
An original comprehensive guide on computational nanomechanics discussing basic concepts and implications in areas such as computational physics, materials, mechanics and engineering as well as several other interdisciplinary avenues. This book makes the underlying theory accessible to readers without specialised training or extensive background in quantum physics, statistical mechanics, or theoretical chemistry. It combines a careful treatment of theoretical concepts with a detailed tutorial on computer software and computing implementation, including multiscale simulation and computational statistical theory. Multidisciplinary perspectives are provided, yielding a true insight on the applications of computational nanomechanics across diverse engineering fields. The book can serve as a practical guide with step-by-step discussion of coding, example problems and case studies. This book will be essential reading for students new to the subject, as well as an excellent reference for gra
Mathematical modeling of atmospheric composition is a formidable scientific and computational challenge. This comprehensive presentation of the modeling methods used in atmospheric chemistry focuses on both theory and practice, from the fundamental principles behind models, through to their applications in interpreting observations. An encyclopaedic coverage of methods used in atmospheric modeling, including their advantages and disadvantages, makes this a one-stop resource with a large scope. Particular emphasis is given to the mathematical formulation of chemical, radiative, and aerosol processes; advection and turbulent transport; emission and deposition processes; as well as major chapters on model evaluation and inverse modeling. The modeling of atmospheric chemistry is an intrinsically interdisciplinary endeavour, bringing together meteorology, radiative transfer, physical chemistry and biogeochemistry, making the book of value to a broad readership. Introductory chapters and a r
This book brings together the essential ideas and methods behind applications of variational theory in theoretical physics and chemistry. The emphasis is on understanding physical and computational applications of variational methodology rather than on rigorous mathematical formalism. The text begins with an historical survey of familiar variational principles in classical mechanics and optimization theory, then proceeds to develop the variational principles and formalism behind current computational methodology for bound and continuum quantum states of interacting electrons in atoms, molecules, and condensed matter. It covers multiple-scattering theory, including a detailed presentation of contemporary methodology for electron-impact rotational and vibrational excitation of molecules. The book ends with an introduction to the variational theory of relativistic fields. Ideal for graduate students and researchers in any field that uses variational methodology, this book is particularly
This book brings together the essential ideas and methods behind applications of variational theory in theoretical physics and chemistry. The emphasis is on understanding physical and computational applications of variational methodology rather than on rigorous mathematical formalism. The text begins with an historical survey of familiar variational principles in classical mechanics and optimization theory, then proceeds to develop the variational principles and formalism behind current computational methodology for bound and continuum quantum states of interacting electrons in atoms, molecules, and condensed matter. It covers multiple-scattering theory, including a detailed presentation of contemporary methodology for electron-impact rotational and vibrational excitation of molecules. The book ends with an introduction to the variational theory of relativistic fields. Ideal for graduate students and researchers in any field that uses variational methodology, this book is particularly
This graduate level text presents the first comprehensive overview of modern chemical valency and bonding theory, written by internationally recognised experts in the field. The authors build on the foundation of Lewis- and Pauling-like localized structural and hybridization concepts to present a book that is directly based on current ab-initio computational technology. The presentation is highly visual and intuitive throughout, based on the recognizable and transferable graphical forms of natural bond orbitals (NBOs) and their spatial overlaps in the molecular environment. The book shows applications to a broad range of molecular and supramolecular species of organic, inorganic and bioorganic interest. Hundreds of orbital illustrations help to convey the essence of modern NBO concepts for those with no extensive background in the mathematical machinery of the Schrödinger equation. This book will appeal to those studying chemical bonding in relation to chemistry, chemical engineering,
Oriented matroids are a very natural mathematical concept which presents itself in many different guises and which has connections and applications to many different areas. These include discrete and computational geometry, combinatorics, convexity, topology, algebraic geometry, operations research, computer science and theoretical chemistry. This is the second edition of the first comprehensive, accessible account of the subject. It is intended for a diverse audience: graduate students who wish to learn the subject from scratch; researchers in the various fields of application who want to concentrate on certain aspects of the theory; specialists who need a thorough reference work; and others at academic points in between. A list of exercises and open problems ends each chapter. For the second edition, the authors have expanded the bibliography greatly to ensure that it remains comprehensive and up-to-date, and they have also added an appendix surveying research since the work was firs
Computer algebra systems are now ubiquitous in all areas of science and engineering. This highly successful textbook, widely regarded as the 'bible of computer algebra', gives a thorough introduction to the algorithmic basis of the mathematical engine in computer algebra systems. Designed to accompany one- or two-semester courses for advanced undergraduate or graduate students in computer science or mathematics, its comprehensiveness and reliability has also made it an essential reference for professionals in the area. Special features include: detailed study of algorithms including time analysis; implementation reports on several topics; complete proofs of the mathematical underpinnings; and a wide variety of applications (among others, in chemistry, coding theory, cryptography, computational logic, and the design of calendars and musical scales). A great deal of historical information and illustration enlivens the text. In this third edition, errors have been corrected and much of th
