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Volume 71 of Reviews in Mineralogy and Geochemistry represents an extensive review of the material presented by the invited speakers at a short course on Theoretical and Computational Methods in Mineral Physics held prior (December 10-12, 2009) to the Annual fall meeting of the American Geophysical Union in San Francisco, California. The meeting was held at the Doubletree Hotel & Executive Meeting Center in Berkeley, California. Contents: Density functional theory of electronic structure: a short course for mineralogists and geophysicists The Minnesota density functionals and their applications to problems in mineralogy and geochemistry Density-functional perturbation theory for quasi-harmonic calculations Thermodynamic properties and phase relations in mantle minerals investigated by first principles quasiharmonic theory First principles quasiharmonic thermoelasticity of mantle minerals An overview of quantum Monte Carlo methods Quantum Monte Carlo studies of transition metal oxides Accurate and efficient calculations on strongly correlated minerals with the LDA+U method: review and perspectives Spin-state crossover of iron in lower-mantle minerals: results of DFT+U investigations Simulating diffusion Modeling dislocations and plasticity of deep earth materials Theoretical methods for calculating the lattice thermal conductivity of minerals Evolutionary crystal structure prediction as a method for the discovery of minerals and materials Multi-Mbar phase transitions in minerals Computer simulations on phase transitions in ice Iron at Earth’s core conditions from first principles calculations First-principles molecular dynamics simulations of silicate melts: structural and dynamical properties Lattice dynamics from force-fields as a technique for mineral physics An efficient cluster expansion method for binary solid solutions: application to the halite-silvite, NaCl-KCl, system Large scale simulations Thermodynamics of the Earth’s mantle
Advances in the Theory of Quantum Systems in Chemistry and Physics is a collection of 32 selected papers from the scientific contributions presented at the 15th International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XV), held at Magdalene College, Cambridge, UK, from August 31st to September 5th, 2010. This volume discusses the state of the art, new trends, and the future of methods in molecular quantum mechanics and their applications to a wide range of problems in chemistry, physics, and biology. The breadth and depth of the scientific topics discussed during QSCP-XV are gathered in seven sections: I. Fundamental Theory; II. Model Atoms; III. Atoms and Molecules with Exponential-Type Orbitals; IV. Density-Oriented Methods; V. Dynamics and Quantum Monte-Carlo Methodology; VI. Structure and Reactivity; VII. Complex Systems, Solids, Biophysics. Advances in the Theory of Quantum Systems in Chemistry and Physics is written for research students and professionals in Quantum systems of chemistry and physics. It also constitutes and invaluable guide for those wishing to familiarize themselves with research perspectives in the domain of quantum systems for thematic conversion or simply to gain insight into the methodological developments and applications to physics chemistry and biology that have actually become feasible by the end of 2010.
Calorimetry is used to measure the transfer and exchange of heat. It is a technique that has applications in different research and industrial sectors. It can be applied in kinetic studies as well as to measure physical changes of first- and second-order transitions such as glass transition, melting, and crystallization. It can also be used to evaluate thermodynamic parameters. This book reports on calorimetry in three sections: “Applications in General”, “Calorimetry in Materials”, and “Calorimetry in Biotechnology”.
Spectroscopic Methods in Mineralogy and Material Science covers significant advances in the technological aspects and applications of spectroscopic and microscopic techniques used in the Earth and Materials Sciences. The current volume compliments the now classic Volume 18, Spectroscopic Methods in Mineralogy and Geology, which became an essential resource to many scientists and educators for the past two decades. This volume updates techniques covered in Volume 18, and introduces new techniques available for probing the secrets of Earth materials, such as X-ray Raman and Brillouin spectroscopy. Other important topics including Transmission Electron Microscopy (TEM) and Atomic Force Microscopy (AFM) are also covered.
A comprehensive review of recent advances and new directions in high pressure mineral research using static and dynamic compression methods.
This book is an introduction to the quantum theory of materials and first-principles computational materials modelling. It explains how to use density functional theory as a practical tool for calculating the properties of materials without using any empirical parameters. The structural, mechanical, optical, electrical, and magnetic properties of materials are described within a single unified conceptual framework, rooted in the Schrödinger equation of quantum mechanics, and powered by density functional theory. This book is intended for senior undergraduate and first-year graduate students in materials science, physics, chemistry, and engineering who are approaching for the first time the study of materials at the atomic scale. The inspiring principle of the book is borrowed from one of the slogans of the Perl programming language, 'Easy things should be easy and hard things should be possible'. Following this philosophy, emphasis is placed on the unifying concepts, and on the frequent use of simple heuristic arguments to build on one's own intuition. The presentation style is somewhat cross disciplinary; an attempt is made to seamlessly combine materials science, quantum mechanics, electrodynamics, and numerical analysis, without using a compartmentalized approach. Each chapter is accompanied by an extensive set of references to the original scientific literature and by exercises where all key steps and final results are indicated in order to facilitate learning. This book can be used either as a complement to the quantum theory of materials, or as a primer in modern techniques of computational materials modelling using density functional theory.
This book addresses the construction and application of the major types of basis sets for computational chemistry calculations. In addition to a general introduction, it includes mathematical basics and a discussion of errors arising from incomplete or inappropriate basis sets. The different chapters introduce local orbitals and orbital localization as well as Slater-type orbitals and review basis sets for special applications, such as those for correlated methods, solid-state calculations, heavy atoms and time-dependent adaptable Gaussian bases for quantum dynamics simulations. This detailed review of the purpose of basis sets, their design, applications, possible problems and available solutions provides graduate students and beginning researchers with information not easily obtained from the available textbooks and offers valuable supporting material for any quantum chemistry or computational chemistry course at the graduate and/or undergraduate level. This book is also useful as a guide for researchers who are new to computational chemistry but are willing to extend their research tools by applying such methods.
Volcanoes are unquestionably one of the most spectacular and awe-inspiring features of the physical world. Our paradoxical fascination with them stems from their majestic beauty and powerful, sometimes deadly, destructiveness. Notwithstanding the tremendous advances in volcanology since ancient times, some of the mystery surrounding volcanic eruptions remains today. The Encyclopedia of Volcanoes summarizes our present knowledge of volcanoes; it provides a comprehensive source of information on the causes of volcanic eruptions and both the destructive and beneficial effects. The early chapters focus on the science of volcanism (melting of source rocks, ascent of magma, eruption processes, extraterrestrial volcanism, etc.). Later chapters discuss human interface with volcanoes, including the history of volcanology, geothermal energy resources, interaction with the oceans and atmosphere, health aspects of volcanism, mitigation of volcanic disasters, post-eruption ecology, and the impact of eruptions on organismal biodiversity. - Provides the only comprehensive reference work to cover all aspects of volcanology - Written by nearly 100 world experts in volcanology - Explores an integrated transition from the physical process of eruptions through hazards and risk, to the social face of volcanism, with an emphasis on how volcanoes have influenced and shaped society - Presents hundreds of color photographs, maps, charts and illustrations making this an aesthetically appealing reference - Glossary of 3,000 key terms with definitions of all key vocabulary items in the field is included
This volume is put together in honor of a distinguished historian of science, Kostas Gavroglu, whose work has won international acclaim, and has been pivotal in establishing the discipline of history of science in Greece, its consolidation in other countries of the European Periphery, and the constructive dialogue of these emerging communities with an extended community of international scholars. The papers in the volume reflect Gavroglu’s broad range of intellectual interests and touch upon significant themes in recent history and philosophy of science. They include topics in the history of modern physical sciences, science and technology in the European periphery, integrated history and philosophy of science, historiographical considerations, and intersections with the history of mathematics, technology and contemporary issues. They are authored by eminent scholars whose academic and personal trajectories crossed with Gavroglu’s. The book will interest historians and philosophers of science and technology alike, as well as science studies scholars, and generally readers interested in the role of the sciences in the past in various geographical contexts.
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.