Download or read book Density Functional Calculations written by Gang Yang and published by BoD – Books on Demand. This book was released on 2018-05-16 with total page 274 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density functional theory (DFT) ranks as the most widely used quantum mechanical method and plays an increasingly larger role in a number of disciplines such as chemistry, physics, material, biology, and pharmacy. DFT has long been used to complement experimental investigations, while now it is also regarded as an indispensable and powerful tool for researchers of different fields. This book is divided into five sections that include original chapters written by experts in their fields: "Method Development and Validation," "Spectra and Thermodynamics," "Catalysis and Mechanism," "Material and Molecular Design," and "Multidisciplinary Integration." I would like to express my sincere gratitude to all contributors and recommend this book to both beginners and experienced researchers.

Download or read book Handbook of Materials Modeling written by Sidney Yip and published by Springer Science & Business Media. This book was released on 2007-11-17 with total page 2903 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.

Download or read book Emergent Phenomena in Correlated Matter written by Eva Pavarini and published by Forschungszentrum Jülich. This book was released on 2013 with total page 562 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Density Functional Methods In Physics written by Reiner M. Dreizler and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 530 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Density Functional Theory of Atoms and Molecules written by Robert G. Parr and published by Oxford University Press. This book was released on 1994-05-26 with total page 344 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are presented, and extensive references to the literature are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The book is intended for physicists, chemists, and advanced students in chemistry.

Download or read book High Energy Physics Index written by and published by . This book was released on 1989 with total page 708 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Correlated Electrons from Models to Materials written by Eva Pavarini and published by Forschungszentrum Jülich. This book was released on 2012 with total page 450 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Many Body Quantum Theory in Condensed Matter Physics written by Henrik Bruus and published by Oxford University Press. This book was released on 2004-09-02 with total page 458 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book is an introduction to quantum field theory applied to condensed matter physics. The topics cover modern applications in electron systems and electronic properties of mesoscopic systems and nanosystems. The textbook is developed for a graduate or advanced undergraduate course with exercises which aim at giving students the ability to confront real problems.

Download or read book The Nuclear Many Body Problem written by Peter Ring and published by Springer Science & Business Media. This book was released on 2004-03-25 with total page 742 pages. Available in PDF, EPUB and Kindle. Book excerpt: Study Edition

Download or read book Theory of Itinerant Electron Magnetism written by Jürgen Kübler and published by Oxford University Press. This book was released on 2017-03-23 with total page 494 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book, in the broadest sense, is an application of quantum mechanics and statistical mechanics to the field of magnetism. Under certain well described circumstances, an immensely large number of electrons moving in the solid state of matter will collectively produce permanent magnetism. Permanent magnets are of fundamental interest, and magnetic materials are also of great practical importance as they provide a large field of technological applications. The physical details describing the many electron problem of magnetism are presented in this book on the basis of the local density functional approximation. The emphasis is on realistic magnets, for which the equations describing the many electron problem can only be solved by using computers. The great, recent and continuing improvements of computers are, to a large extent, responsible for the progress in the field. Along with a detailed introduction to the density functional theory, this book presents representative computational methods and provides the reader with a complete computer programme for the determination of the electronic structure of a magnet on a PC. A large part of the book is devoted to a detailed treatment of the connections between electronic properties and magnetism, and how they differ in the various known magnetic systems. Current trends are exposed and explained for a large class of alloys and compounds. The modern field of artificially layered systems - known as multilayers - and their industrial applications are dealt with in detail. Finally, an attempt is made to relate the rich thermodynamic properties of magnets to the ab initio results originating from the electronic structure.

Download or read book Nuclear Science Abstracts written by and published by . This book was released on 1967 with total page 1030 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Atomistic Spin Dynamics written by Olle Eriksson and published by Oxford University Press. This book was released on 2017 with total page 265 pages. Available in PDF, EPUB and Kindle. Book excerpt: Several large experimental facilities that focus on detection and probing magnetization dynamics have been realized in Europe, USA and Japan. This book covers theoretical and practical aspects of the vibrant and emerging research field of magnetization dynamics.

Download or read book A Chemist s Guide to Valence Bond Theory written by Sason S. Shaik and published by John Wiley & Sons. This book was released on 2007-12-10 with total page 332 pages. Available in PDF, EPUB and Kindle. Book excerpt: This reference on current VB theory and applications presents a practical system that can be applied to a variety of chemical problems in a uniform manner. After explaining basic VB theory, it discusses VB applications to bonding problems, aromaticity and antiaromaticity, the dioxygen molecule, polyradicals, excited states, organic reactions, inorganic/organometallic reactions, photochemical reactions, and catalytic reactions. With a guide for performing VB calculations, exercises and answers, and numerous solved problems, this is the premier reference for practitioners and upper-level students.

Download or read book Planewaves Pseudopotentials and the LAPW Method written by David J. Singh and published by Springer Science & Business Media. This book was released on 2006-10-12 with total page 142 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first edition of this book, published in 1994, provided an exposition of the LAPW method and its relationship with other electronic structure approaches, especially Car-Parrinello based planewave methods. Since publication of that book, the LAPW method has been transformed from a specialized method used mostly by researchers running their own home made versions, to a popular, widely used method, where most users run standard codes to investigate ma terials of interest to them. This is an exciting development because it opens the door to widespread use of first principles calculations in diverse areas of condensed matter physics and materials science. The positive impact of this on scientific progress is already becoming clear. Also as a result of this trend, the great majority of researchers using the LAPW method are no longer directly in volved in the development of LAPW codes. Nonetheless, it remains important to understand how the LAPW method works, what its limitations are, and how its parameters determine the quahty and efficiency of calculations. The scientist with an understanding of how the method works has a clear advantage. This edition is an updated and expanded treatment of the LAPW method, including descriptions of key developments in the LAPW method since 1994, such as p 1/2 local orbitals, the APW-i-LO method, LDA+U calculations and non-collinear magnetism, as well as much of the material from the first edition.

Download or read book The Structure and Properties of Water written by D Eisenberg and published by Oxford University Press, USA. This book was released on 2005-10-20 with total page 315 pages. Available in PDF, EPUB and Kindle. Book excerpt: The authors have correlated many experimental observations and theoretical discussions from the scientific literature on water. Topics covered include the water molecule and forces between water molecules; the thermodynamic properties of steam; the structures of the ices; the thermodynamic, electrical, spectroscopic, and transport properties of the ices and of liquid water; hydrogen bonding in ice and water; and models for liquid water. The main emphasis of the book is on relatingthe properties of ice and water to their structures. Some background material in physical chemistry has been included in order to ensure that the material is accessible to readers in fields such as biology, biochemistry, and geology, as well as to chemists and physicists.

Download or read book A Chemist s Guide to Density Functional Theory written by Wolfram Koch and published by John Wiley & Sons. This book was released on 2015-11-18 with total page 378 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Chemists familiar with conventional quantum mechanics will applaud and benefit greatly from this particularly instructive, thorough and clearly written exposition of density functional theory: its basis, concepts, terms, implementation, and performance in diverse applications. Users of DFT for structure, energy, and molecular property computations, as well as reaction mechanism studies, are guided to the optimum choices of the most effective methods. Well done!" Paul von Rague Schleyer "A conspicuous hole in the computational chemist's library is nicely filled by this book, which provides a wide-ranging and pragmatic view of the subject.[...It] should justifiably become the favorite text on the subject for practioneers who aim to use DFT to solve chemical problems." J. F. Stanton, J. Am. Chem. Soc. "The authors' aim is to guide the chemist through basic theoretical and related technical aspects of DFT at an easy-to-understand theoretical level. They succeed admirably." P. C. H. Mitchell, Appl. Organomet. Chem. "The authors have done an excellent service to the chemical community. [...] A Chemist's Guide to Density Functional Theory is exactly what the title suggests. It should be an invaluable source of insight and knowledge for many chemists using DFT approaches to solve chemical problems." M. Kaupp, Angew. Chem.

Download or read book Theoretical Chemistry Accounts written by Christopher Cramer and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 205 pages. Available in PDF, EPUB and Kindle. Book excerpt: For the New Century Issue of the journal "Theroretical Chemistry Accounts" the advisory editors identified papers from the first century of theoretical chemistry and discussed their importance for the twentieth century with an eye towards the twenty-first century. Sixty-six such perspectives are published in the New Century Issue. To make this unique collection available to younger scientists for entertaining reading and re-reading of the original publications, the publisher decided to reprint a special edition of the issue.