This book describes fruitful past collaborations between the mathematical and materials sciences and indicates future challenges. It seeks both to encourage mathematical sciences research that will complement vital research in materials science and to raise awareness of the value of quantitative methods. The volume encourages both communities to increase cross-disciplinary collaborations, emphasizing that each has much to gain from such an increase, and it presents recommendations for facilitating such work. This book is written for both mathematical and materials science researchers interested in advancing research at this interface; for federal and state agency representatives interested in encouraging such collaborations; and for anyone wanting information on how such cross-disciplinary, collaborative efforts can be accomplished successfully.

This practical guide and reference serves as a unified source book for students and professionals, and it provides a solid basis for further studies in more specialized literature. Based Prince’s decades of practical experience, it can be recommended as an introduction for beginners in crystallography, as a refresher and handy guide for crystallographers working on specific problems, and as a reference for others seeking a dictionary of basic mathematical and crystallographic terms. The third edition further clarifies key points.

Andrej V. Cherkaev and Robert V. Kohn In the past twenty years we have witnessed a renaissance of theoretical work on the macroscopic behavior of microscopically heterogeneous mate rials. This activity brings together a number of related themes, including: ( 1) the use of weak convergence as a rigorous yet general language for the discussion of macroscopic behavior; (2) interest in new types of questions, particularly the "G-closure problem," motivated in large part by applications of optimal control theory to structural optimization; (3) the introduction of new methods for bounding effective moduli, including one based on "com pensated compactness"; and (4) the identification of deep links between the analysis of microstructures and the multidimensional calculus of variations. This work has implications for many physical problems involving optimal design, composite materials, and coherent phase transitions. As a result it has received attention and support from numerous scientific communities, including engineering, materials science, and physics as well as mathematics. There is by now an extensive literature in this area. But for various reasons certain fundamental papers were never properly published, circu lating instead as mimeographed notes or preprints. Other work appeared in poorly distributed conference proceedings volumes. Still other work was published in standard books or journals, but written in Russian or French. The net effect is a sort of "gap" in the literature, which has made the subject unnecessarily difficult for newcomers to penetrate.

Mathematicians like to point out that mathematics is universal. In spite of this, most people continue to view it as either mundane (balancing a checkbook) or mysterious (cryptography). This fifth volume of the What's Happening series contradicts that view by showing that mathematics is indeed found everywhere-in science, art, history, and our everyday lives. Here is some of what you'll find in this volume: Mathematics and Science Mathematical biology: Mathematics was key tocracking the genetic code. Now, new mathematics is needed to understand the three-dimensional structure of the proteins produced from that code. Celestial mechanics and cosmology: New methods have revealed a multitude of solutions to the three-body problem. And other new work may answer one of cosmology'smost fundamental questions: What is the size and shape of the universe? Mathematics and Everyday Life Traffic jams: New models are helping researchers understand where traffic jams come from-and maybe what to do about them! Small worlds: Researchers have found a short distance from theory to applications in the study of small world networks. Elegance in Mathematics Beyond Fermat's Last Theorem: Number theorists are reaching higher ground after Wiles' astounding 1994 proof: new developments inthe elegant world of elliptic curves and modular functions. The Millennium Prize Problems: The Clay Mathematics Institute has offered a million dollars for solutions to seven important and difficult unsolved problems. These are just some of the topics of current interest that are covered in thislatest volume of What's Happening in the Mathematical Sciences. The book has broad appeal for a wide spectrum of mathematicians and scientists, from high school students through advanced-level graduates and researchers.

This book provides a short and concise introduction to Bayesian optimization specifically for experimental and computational materials scientists. After explaining the basic idea behind Bayesian optimization and some applications to materials science in Chapter 1, the mathematical theory of Bayesian optimization is outlined in Chapter 2. Finally, Chapter 3 discusses an application of Bayesian optimization to a complicated structure optimization problem in computational surface science.Bayesian optimization is a promising global optimization technique that originates in the field of machine learning and is starting to gain attention in materials science. For the purpose of materials design, Bayesian optimization can be used to predict new materials with novel properties without extensive screening of candidate materials. For the purpose of computational materials science, Bayesian optimization can be incorporated into first-principles calculations to perform efficient, global structure optimizations. While research in these directions has been reported in high-profile journals, until now there has been no textbook aimed specifically at materials scientists who wish to incorporate Bayesian optimization into their own research. This book will be accessible to researchers and students in materials science who have a basic background in calculus and linear algebra.

All technologies depend on the availability of suitable materials. The progress of civilisation is often measured by the materials people have used, from the stone age to the silicon age. Engineers exploit the relationships between the structure, properties and manufacturing methods of a material to optimise their design and production for particular applications. Scientists seek to understand and predict those relationships. This short book sets out fundamental concepts that underpin the science of materials and emphasizes their relevance to mainstream chemistry, physics and biology. These include the thermodynamic stability of materials in various environments, quantum behaviour governing all matter, and active matter. Others include defects as the agents of change in crystalline materials, materials at the nanoscale, the emergence of new science at increasing length scales in materials, and man-made materials with properties determined by their structure rather than their chemistry. The book provides a unique insight into the essence of materials science at a level suitable for pre-university students and undergraduates of materials science. It will also be suitable for graduates in other subjects contemplating postgraduate study in materials science. Professional materials scientists will also find it stimulating and occasionally provocative.

Based on first principle quantum mechanics, electronic structure theory is widely used in physics, chemistry, materials science, and related fields and has recently received increasing research attention in applied and computational mathematics. This book provides a self-contained, mathematically oriented introduction to the subject and its associated algorithms and analysis. It will help applied mathematics students and researchers with minimal background in physics understand the basics of electronic structure theory and prepare them to conduct research in this area. The book begins with an elementary introduction of quantum mechanics, including the uncertainty principle and the Hartree?Fock theory, which is considered the starting point of modern electronic structure theory. The authors then provide an in-depth discussion of two carefully selected topics that are directly related to several aspects of modern electronic structure calculations: density matrix based algorithms and linear response theory. Chapter 2 introduces the Kohn?Sham density functional theory with a focus on the density matrix based numerical algorithms, and Chapter 3 introduces linear response theory, which provides a unified viewpoint of several important phenomena in physics and numerics. An understanding of these topics will prepare readers for more advanced topics in this field. The book concludes with the random phase approximation to the correlation energy. The book is written for advanced undergraduate and beginning graduate students, specifically those with mathematical backgrounds but without a priori knowledge of quantum mechanics, and can be used for self-study by researchers, instructors, and other scientists. The book can also serve as a starting point to learn about many-body perturbation theory, a topic at the frontier of the study of interacting electrons.