Density Functional Methods In Physics
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Density Functional Methods In Physics
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Author : Reiner M. Dreizler
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-11-11
Density Functional Methods In Physics written by Reiner M. Dreizler and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-11-11 with Science categories.
Density Functional Theory
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Author : Eberhard Engel
language : en
Publisher: Springer Science & Business Media
Release Date : 2011-02-14
Density Functional Theory written by Eberhard Engel and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-02-14 with Science categories.
Density Functional Theory (DFT) has firmly established itself as the workhorse for atomic-level simulations of condensed phases, pure or composite materials and quantum chemical systems. This work offers a rigorous and detailed introduction to the foundations of this theory, up to and including such advanced topics as orbital-dependent functionals as well as both time-dependent and relativistic DFT. Given the many ramifications of contemporary DFT, the text concentrates on the self-contained presentation of the basics of the most widely used DFT variants: this implies a thorough discussion of the corresponding existence theorems and effective single particle equations, as well as of key approximations utilized in implementations. The formal results are complemented by selected quantitative results, which primarily aim at illustrating the strengths and weaknesses of particular approaches or functionals. The structure and content of this book allow a tutorial and modular self-study approach: the reader will find that all concepts of many-body theory which are indispensable for the discussion of DFT - such as the single-particle Green's function or response functions - are introduced step by step, along with the actual DFT material. The same applies to basic notions of solid state theory, such as the Fermi surface of inhomogeneous, interacting systems. In fact, even the language of second quantization is introduced systematically in an Appendix for readers without formal training in many-body theory.
Recent Progress In Orbital Free Density Functional Theory
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Author : Tomasz A. Wesolowski
language : en
Publisher: World Scientific
Release Date : 2013
Recent Progress In Orbital Free Density Functional Theory written by Tomasz A. Wesolowski and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013 with Mathematics categories.
This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by the most recent developments concerning the exact properties, approximations, and interpretations of the relevant quantities in density functional theory.The book is a compilation of contributions stemming from a series of workshops which had been taking place since 2002. It not only chronicles many of the latest developments but also summarises some of the more significant ones. The chapters are mainly reviews of sub-domains but also include original research.
The Fundamentals Of Density Functional Theory
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Author :
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
The Fundamentals Of Density Functional Theory written by and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Technology & Engineering categories.
Density functional methods form the basis of a diversified and very active area of present days computational atomic, molecular, solid state and even nuclear physics. A large number of computational physicists use these meth ods merely as a recipe, not reflecting too much upon their logical basis. One also observes, despite of their tremendeous success, a certain reservation in their acceptance on the part of the more theoretically oriented researchers in the above mentioned fields. On the other hand, in the seventies (Thomas Fermi theory) and in the eighties (Hohenberg-Kohn theory), density func tional concepts became subjects of mathematical physics. In 1994 a number of activities took place to celebrate the thirtieth an niversary of Hohenberg-Kohn-Sham theory. I took this an occassion to give lectures on density functional theory to senior students and postgraduates in the winter term of 1994, particularly focusing on the logical basis of the the ory. Preparing these lectures, the impression grew that, although there is a wealth of monographs and reviews in the literature devoted to density func tional theory, the focus is nearly always placed upon extending the practical applications of the theory and on the development of improved approxima tions. The logical foundadion of the theory is found somewhat scattered in the existing literature, and is not always satisfactorily presented. This situation led to the idea to prepare a printed version of the lecture notes, which resulted in the present text.
Density Functional Theory
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Author : Reiner M. Dreizler
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Density Functional Theory written by Reiner M. Dreizler and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
Density Functional Theory is a rapidly developing branch of many-particle physics that has found applications in atomic, molecular, solid-state and nuclear physics. This book describes the conceptual framework of density functional theory and discusses in detail the derivation of explicit functionals from first principles as well as their application to Coulomb systems. Both non-relativistic and relativistic systems are treated. The connection of density functional theory with other many-body methods is highlighted. The presentation is self-contained; the book is, thus, well suited for a graduate course on density functional theory.
Density Functional Calculations
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Author : Gang Yang
language : en
Publisher: BoD – Books on Demand
Release Date : 2018-05-16
Density Functional Calculations written by Gang Yang and has been published by BoD – Books on Demand this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-05-16 with Science categories.
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.
Density Functional Methods In Physics
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Author : Reiner M. Dreizler
language : en
Publisher: Springer
Release Date : 2013-08-11
Density Functional Methods In Physics written by Reiner M. Dreizler and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-08-11 with Science categories.
Density Functional Theory
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Author : David S. Sholl
language : en
Publisher: John Wiley & Sons
Release Date : 2011-09-20
Density Functional Theory written by David S. Sholl and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-09-20 with Science categories.
Demonstrates 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.
Theoretical And Computational Developments In Modern Density Functional Theory
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Author : Amlan Roy
language : en
Publisher:
Release Date : 2012
Theoretical And Computational Developments In Modern Density Functional Theory written by Amlan Roy and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012 with Density functionals categories.
Modern day's electronic structure theory of molecules, solids, materials, biomolecules, etc., heavily depends on the astounding success of density functional theory (DFT). Ever since its inception, the theory has come a long way. Despite the fact that there are many disconcerting open questions yet to be answered, it has made a remarkable impact towards our understanding of increasingly larger and complex systems. This book presents some of the exciting, important, latest developments that took place in DFT, of late. The main focus lies on theoretical, computational and conceptual aspects including formalism, algorithm etc., with some applications.