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Author: Feliciano Giustino
Publisher: Oxford University Press, USA
Published: 2014
Total Pages: 303
ISBN-13: 0199662444
DOWNLOAD EBOOKThe book explains the fundamental ideas of density functional theory, and how this theory can be used as a powerful method for explaining and even predicting the properties of materials with stunning accuracy.
Author: Takao Tsuneda
Publisher: Springer Science & Business Media
Published: 2014-02-18
Total Pages: 207
ISBN-13: 4431548254
DOWNLOAD EBOOKIn this book, density functional theory (DFT) is introduced within the overall context of quantum chemistry. DFT has become the most frequently used theory in quantum chemistry calculations. However, thus far, there has been no book on the fundamentals of DFT that uses the terminology and methodology of quantum chemistry, which is familiar to many chemists, including experimentalists. This book first reviews the basic concepts and historical background of quantum chemistry and then explains those of DFT, showing how the latter fits into the bigger picture. Recent interesting topics of DFT in chemistry are also targeted. In particular, the physical meanings of state-of-the-art exchange-correlation functionals and their corrections are described in detail. Owing to its unconventionality, this book is certain to be of great interest not only to chemists but also to solid state physicists.
Author: Nazmul Islam
Publisher: CRC Press
Published: 2018-06-13
Total Pages: 404
ISBN-13: 1351360248
DOWNLOAD EBOOKIn this book, new developments based on conceptual density functional theory (CDFT) and its applications in chemistry are discussed. It also includes discussion of some applications in corrosion and conductivity and synthesis studies based on CDFT. The electronic structure principles—such as the electronegativity equalization principle, the hardness equalization principle, the electrophilicity equalization principle, and the nucleophilicity equalization principle, along studies based on these electronic structure principles—are broadly explained. In recent years some novel methodologies have been developed in the field of CDFT. These methodologies have been used to explore mutual relationships between the descriptors of CDFT, namely electronegativity, hardness, etc. The mutual relationship between the electronegativity and the hardness depend on the electronic configuration of the neutral atomic species. The volume attempts to cover almost all such methodology. Conceptual Density Function Theory and Its Application in the Chemical Domain will be an appropriate guide for research students as well as the supervisors in PhD programs. It will also be valuable resource for inorganic chemists, physical chemists, and quantum chemists. The reviews, research articles, short communications, etc., covered by this book will be appreciated by theoreticians as well as experimentalists.
Author: David S. Sholl
Publisher: John Wiley & Sons
Published: 2011-09-20
Total Pages: 252
ISBN-13: 1118211049
DOWNLOAD EBOOKDemonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems. Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of backgrounds. The book therefore offers several features that have proven to be helpful in enabling students to master the subject, including: Problem sets in each chapter that give readers the opportunity to test their knowledge by performing their own calculations Worked examples that demonstrate how DFT calculations are used to solve real-world problems Further readings listed in each chapter enabling readers to investigate specific topics in greater depth This text is written at a level suitable for individuals from a variety of scientific, mathematical, and engineering backgrounds. No previous experience working with DFT calculations is needed.
Author: Wai-Yim Ching
Publisher: OUP Oxford
Published: 2012-05-17
Total Pages: 328
ISBN-13: 0191635065
DOWNLOAD EBOOKDensity functional theory (DFT) has blossomed in the past few decades into a powerful tool that is used by experimentalists and theoreticians alike. This book highlights the extensive contributions that the DFT-based OLCAO method has made to progress in this field, and it demonstrates its competitiveness for performing ab initio calculations on large and complex models of practical systems. A brief historical account and introduction to the elements of the theory set the stage for discussions on semiconductors, insulators, crystalline metals and alloys, complex crystals, non-crystalline solids and liquids, microstructure containing systems and those containing impurities, defects, and surfaces, biomolecular systems, and the technique of ab initio core level spectroscopy calculation.
Author: David J. Singh
Publisher: Springer Science & Business Media
Published: 2003-03-06
Total Pages: 352
ISBN-13: 9783540433828
DOWNLOAD EBOOKRecent developments in electronic structure theory have led to a new understanding of magnetic materials at the microscopic level. This enables a truly first-principles approach to investigations of technologically important magnetic materials. Among the advances treated here have been practical schemes for handling non-collinear magnetic systems, including relativity, and an understanding of the origins and role of orbital magnetism within band structure formalisms. This book provides deep theoretical insight into magnetism, mahneatic materials, and magnetic systems. It covers these recent developments with review articles by some of the main originators of these developments.
Author: I. Lindgren
Publisher: Springer Science & Business Media
Published: 2012-12-06
Total Pages: 483
ISBN-13: 3642966144
DOWNLOAD EBOOKThis book has developed through a series of lectures on atomic theory given these last eight years at Chalmers University of Technology and several oth er research centers. These courses were intended to make the basic elements of atomic theory available to experimentalists working with the hyperfine structure and the optical properties of atoms and to provide some insight into recent developments in the theory. The original intention of this book has gradually extended to include a wide range of topics. We have tried to provide a complete description of atomic theory, bridging the gap between introductory books on quantum mechanics - such as the book by Merzbacher, for instance - and present day research in the field. Our presentation is limited to static atomic prop erties, such as the effective electron-electron interaction, but the formalism can be extended without major difficulties to include dynamic properties, such as transition probabilities and dynamic polarizabilities.
Author: V.I. Kalikmanov
Publisher: Springer
Published: 2012-11-28
Total Pages: 319
ISBN-13: 9048136431
DOWNLOAD EBOOKOne of the most striking phenomena in condensed matter physics is the occurrence of abrupt transitions in the structure of a substance at certain temperatures or pressures. These are first order phase transitions, and examples such as the freezing of water are familiar in everyday life. The conditions at which the transformation takes place can sometimes vary. For example, the freezing point of water is not always 0°C, but the liquid can be supercooled considerably if it is pure enough and treated carefully. The reason for this phenomenon is nucleation. This monograph covers all major available routes of theoretical research of nucleation phenomena (phenomenological models, semi-phenomenological theories, density functional theories, microscopic and semi-microscopic approaches), with emphasis on the formation of liquid droplets from a metastable vapor. Also, it illustrates the application of these various approaches to experimentally relevant problems. In spite of the familiarity of the involved phenomena, it is still impossible to calculate nucleation accurately, as the properties and the kinetics of the daughter phase are insufficiently well known. Existing theories based upon classical nucleation theory have on the whole explained the trends in behavior correctly. However they often fail spectacularly to account for new data, in particular in the case of binary or, more generally, multi-component nucleation. The current challenge of this book is to go beyond such classical models and provide a more satisfactory theory by using density functional theory and microscopic computer simulations in order to describe the properties of small clusters. Also, semi-phenomenological models are proposed, which attempt to relate the properties of small clusters to known properties of the bulk phases. This monograph is an introduction as well as a compendium to researchers in soft condensed matter physics and chemical physics, graduate and post-graduate students in physics and chemistry starting on research in the area of nucleation, and to experimentalists wishing to gain a better understanding of the efforts being made to account for their data.
Author: Nir Goldman
Publisher: Springer
Published: 2019-02-18
Total Pages: 297
ISBN-13: 3030056007
DOWNLOAD EBOOKThis book presents recently developed computational approaches for the study of reactive materials under extreme physical and thermodynamic conditions. It delves into cutting edge developments in simulation methods for reactive materials, including quantum calculations spanning nanometer length scales and picosecond timescales, to reactive force fields, coarse-grained approaches, and machine learning methods spanning microns and nanoseconds and beyond. These methods are discussed in the context of a broad range of fields, including prebiotic chemistry in impacting comets, studies of planetary interiors, high pressure synthesis of new compounds, and detonations of energetic materials. The book presents a pedagogical approach for these state-of-the-art approaches, compiled into a single source for the first time. Ultimately, the volume aims to make valuable research tools accessible to experimentalists and theoreticians alike for any number of scientific efforts, spanning many different types of compounds and reactive conditions.
Author: Anthony Zee
Publisher: Princeton University Press
Published: 2010-02-01
Total Pages: 605
ISBN-13: 1400835321
DOWNLOAD EBOOKA fully updated edition of the classic text by acclaimed physicist A. Zee Since it was first published, Quantum Field Theory in a Nutshell has quickly established itself as the most accessible and comprehensive introduction to this profound and deeply fascinating area of theoretical physics. Now in this fully revised and expanded edition, A. Zee covers the latest advances while providing a solid conceptual foundation for students to build on, making this the most up-to-date and modern textbook on quantum field theory available. This expanded edition features several additional chapters, as well as an entirely new section describing recent developments in quantum field theory such as gravitational waves, the helicity spinor formalism, on-shell gluon scattering, recursion relations for amplitudes with complex momenta, and the hidden connection between Yang-Mills theory and Einstein gravity. Zee also provides added exercises, explanations, and examples, as well as detailed appendices, solutions to selected exercises, and suggestions for further reading. The most accessible and comprehensive introductory textbook available Features a fully revised, updated, and expanded text Covers the latest exciting advances in the field Includes new exercises Offers a one-of-a-kind resource for students and researchers Leading universities that have adopted this book include: Arizona State University Boston University Brandeis University Brown University California Institute of Technology Carnegie Mellon College of William & Mary Cornell Harvard University Massachusetts Institute of Technology Northwestern University Ohio State University Princeton University Purdue University - Main Campus Rensselaer Polytechnic Institute Rutgers University - New Brunswick Stanford University University of California - Berkeley University of Central Florida University of Chicago University of Michigan University of Montreal University of Notre Dame Vanderbilt University Virginia Tech University
