This book investigates the possible ways of improvement by applying more sophisticated electronic structure methods as well as corrections and alternatives to the supercell model. In particular, the merits of hybrid and screened functionals, as well as of the +U methods are assessed in comparison to various perturbative and Quantum Monte Carlo many body theories. The inclusion of excitonic effects is also discussed by way of solving the Bethe-Salpeter equation or by using time-dependent DFT, based on GW or hybrid functional calculations. Particular attention is paid to overcome the side effects connected to finite size modeling. The editors are well known authorities in this field, and very knowledgeable of past developments as well as current advances. In turn, they have selected respected scientists as chapter authors to provide an expert view of the latest advances. The result is a clear overview of the connections and boundaries between these methods, as well as the broad criteria determining the choice between them for a given problem. Readers will find various correction schemes for the supercell model, a description of alternatives by applying embedding techniques, as well as algorithmic improvements allowing the treatment of an ever larger number of atoms at a high level of sophistication.

New technologies are made possible by new materials, and until recently new materials could only be discovered experimentally. Recent advances in solving the crystal structure prediction problem means that the computational design of materials is now a reality. Computational Materials Discovery provides a comprehensive review of this field covering different computational methodologies as well as specific applications of materials design. The book starts by illustrating how and why first-principle calculations have gained importance in the process of materials discovery. The book is then split into three sections, the first exploring different approaches and ideas including crystal structure prediction from evolutionary approaches, data mining methods and applications of machine learning. Section two then looks at examples of designing specific functional materials with special technological relevance for example photovoltaic materials, superconducting materials, topological insulators and thermoelectric materials. The final section considers recent developments in creating low-dimensional materials. With contributions from pioneers and leaders in the field, this unique and timely book provides a convenient entry point for graduate students, researchers and industrial scientists on both the methodologies and applications of the computational design of materials.

In recent years, novel families of materials have been discovered and significant improvements in classical thermoelectric materials have been made. Thermoelectric generators are now being used to harvest industrial heat waste and convert it into electricity. This is being utilized in communal incinerators, large smelters, and cement plants. Leading car and truck companies are developing thermoelectric power generators to collect heat from the exhaust systems of gasoline and diesel engines. Additionally, thermoelectric coolers are being used in a variety of picnic boxes, vessels used to transport transplant organs, and in air-conditioned seats of mid-size cars. Consisting of twenty-one chapters written by top researchers in the field, this book explores the major advancements being made in the material aspects of thermoelectricity and provides a critical assessment in regards to the broadening of application opportunities for thermoelectric energy conversion.

This book presents the state-of-the-art in simulation on supercomputers. Leading researchers present results achieved on systems of the High Performance Computing Center Stuttgart (HLRS) for the year 2012. The reports cover all fields of computational science and engineering ranging from CFD via computational physics and chemistry to computer science with a special emphasis on industrially relevant applications. Presenting results for both vector-systems and micro-processor based systems the book allows to compare performance levels and usability of various architectures. As HLRS operates not only a large cluster system but also one of the largest NEC vector systems in the world this book gives an excellent insight also into the potential of vector systems. The book covers the main methods in high performance computing. Its outstanding results in achieving highest performance for production codes are of particular interest for both the scientist and the engineer. The book comes with a wealth of coloured illustrations and tables of results. ​

Sustainable Material Solutions for Solar Energy Technologies: Processing Techniques and Applications provides an overview of challenges that must be addressed to efficiently utilize solar energy. The book explores novel materials and device architectures that have been developed to optimize energy conversion efficiencies and minimize environmental impacts. Advances in technologies for harnessing solar energy are extensively discussed, with topics including materials processing, device fabrication, sustainability of materials and manufacturing, and current state-of-the-art. Leading international experts discuss the applications, challenges, and future prospects of research in this increasingly vital field, providing a valuable resource for students and researchers working in this field. - Explores the fundamentals of sustainable materials for solar energy applications, with in-depth discussions of the most promising material solutions for solar energy technologies: photocatalysis, photovoltaic, hydrogen production, harvesting and storage - Discusses the environmental challenges to be overcome and importance of efficient materials utilization for clean energy - Looks at design materials processing and optimization of device fabrication via metrics such as power-to-weight ratio, effectiveness at EOL compared to BOL, and life-cycle analysis

Quantum Monte Carlo is a large class of computer algorithms that simulate quantum systems to solve many body systems in order to investigate the electronic structure of many-body systems. This book presents a numeric approach to determine the electronic structure of atoms, molecules and solids. Because of the simplicity of its theoretical concept, the authors focus on the variational Quantum-Monte-Carlo (VQMC) scheme. The reader is enabled to proceed from simple examples as the hydrogen atom to advanced ones as the Lithium solid. Several intermediate steps cover the Hydrogen molecule, how to deal with a two electron systems, going over to three electrons, and expanding to an arbitrary number of electrons to finally treat the three-dimensional periodic array of Lithium atoms in a crystal. The exmples in the field of VQMC are followed by the subject of diffusion Monte-Calro (DMC) which covers a common example, the harmonic ascillator. The book is unique as it provides both theory and numerical programs. It includes rather practical advices to do what is usually described in a theoretical textbook, and presents in more detail the physical understanding of what the manual of a code usually promises as result. Detailed derivations can be found at the appendix, and the references are chosen with respect to their use for specifying details or getting an deeper understanding . The authors address an introductory readership in condensed matter physics, computational phyiscs, chemistry and materials science. As the text is intended to open the reader's view towards various possibilities of choices of computing schemes connected with the method of QMC, it might also become a welcome literature for researchers who would like to know more about QMC methods. The book is accompanied with a collection of programs, routines, and data. To download the codes, please follow http://www.wiley-vch.de/books/sample/3527408517_codes.tar.gz

Crystallography and Crystal Defects Revised Edition A. Kelly, Churchill College, Cambridge, UK G. W. Groves, Exeter College, Oxford, UK and P. Kidd, Queen Mary and Westfield College, University of London, UK The concepts of crystallography are introduced here in such a way that the physical properties of crystals, including their mechanical behaviour, can be better understood and quantified. A unique approach to the treatment of crystals and their defects is taken in that the often separate disciplines of crystallography, tensor analysis, elasticity and dislocation theory are combined in such a way as to equip materials scientists with knowledge of all the basic principles required to interpret data from their experiments. This is a revised and updated version of the widely acclaimed book by Kelly and Groves that was first published nearly thirty years ago. The material remains timely and relevant and the first edition still holds an unrivalled position at the core of the teaching of crystallography and crystal defects today. Undergraduate readers will acquire a rigorous grounding, from first principles, in the crystal classes and the concept of a lattice and its defects and their descriptions using vectors. Researchers will find here all the theorems of crystal structure upon which to base their work and the equations necessary for calculating interplanar spacings, transformation of indices and manipulations involving the stereographic projection and transformations of tensors and matrices.

This book investigates the possible ways of improvement by applying more sophisticated electronic structure methods as well as corrections and alternatives to the supercell model. In particular, the merits of hybrid and screened functionals, as well as of the +U methods are assessed in comparison to various perturbative and Quantum Monte Carlo many body theories. The inclusion of excitonic effects is also discussed by way of solving the Bethe-Salpeter equation or by using time-dependent DFT, based on GW or hybrid functional calculations. Particular attention is paid to overcome the side effects connected to finite size modeling. The editors are well known authorities in this field, and very knowledgeable of past developments as well as current advances. In turn, they have selected respected scientists as chapter authors to provide an expert view of the latest advances. The result is a clear overview of the connections and boundaries between these methods, as well as the broad criteria determining the choice between them for a given problem. Readers will find various correction schemes for the supercell model, a description of alternatives by applying embedding techniques, as well as algorithmic improvements allowing the treatment of an ever larger number of atoms at a high level of sophistication.

We are pleased to present the latest Editors’ Showcase: Nanotechnology Research Topic. This exclusive article collection is led by Specialty Chief Editors, Professors Jan Macák, Giancarlo Franzese, Nicolae Coriolan Panoiu, John Fourkas, and Wee-Jun Ong, and submissions are open to Editorial Board members only. The work presented here celebrates the quality and diversity of research performed by our Associate and Review Editors across the entire breadth of the Nanotechnology field, and may include the latest discoveries, current challenges, and future-forward reviews and perspectives.