Electronic Density Functional Theory

Author : John F. Dobson,Giovanni Vignale,Mukunda P. Das
Publisher : Springer Science & Business Media
Page : 384 pages
File Size : 46,7 Mb
Release : 2013-11-11
Category : Science
ISBN : 9781489903167

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Electronic Density Functional Theory by John F. Dobson,Giovanni Vignale,Mukunda P. Das Pdf

This book is an outcome of the International Workshop on Electronic Density Functional Theory, held at Griffith University in Brisbane, Australia, in July 1996. Density functional theory, standing as it does at the boundary between the disciplines of physics, chemistry, and materials science, is a great mixer. Invited experts from North America, Europe, and Australia mingled with students from several disciplines, rapidly taking up the informal style for which Australia is famous. A list of participants is given at the end of the book. Density functional theory (DFT) is a subtle approach to the very difficult problem of predicting the behavior of many interacting particles. A major application is the study of many-electron systems. This was the workshop theme, embracing inter alia computational chemistry and condensed matter physics. DFT circumvents the more conceptually straightforward (but more computationally intensive) approach in which one solves the many-body Schrodinger equation. It relies instead on rather delicate considerations involving the electron number density. For many years the pioneering work of Kohn and Sham (the Local Density Ap proximation of 1965 and immediate extensions) represented the state of the art in DFT. This approach was widely used for its appealing simplicity and computability, but gave rather modest accuracy. In the last few years there has been a renaissance of interest, quite largely due to the remarkable success of the new generation of gradient functionals whose initiators include invitees to the workshop (Perdew, Parr, Yang).

Author : David S. Sholl,Janice A. Steckel
Publisher : John Wiley & Sons
Page : 252 pages
File Size : 41,7 Mb
Release : 2011-09-20
Category : Science
ISBN : 9781118211045

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Density Functional Theory by David S. Sholl,Janice A. Steckel Pdf

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.

Author : Eugene S. Kryachko,Eduardo V. Ludeña
Publisher : Springer Science & Business Media
Page : 862 pages
File Size : 45,9 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789400919709

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Energy Density Functional Theory of Many-Electron Systems by Eugene S. Kryachko,Eduardo V. Ludeña Pdf

Author : Viraht Sahni
Publisher : Springer Science & Business Media
Page : 265 pages
File Size : 40,7 Mb
Release : 2013-03-14
Category : Science
ISBN : 9783662096246

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Quantal Density Functional Theory by Viraht Sahni Pdf

Density functional theory is an important and widely used tool in many-body physics that has found applications in atomic, molecular, solid-state and nuclear physics. It is used principally to determine the electronic structure of these complex systems. Sahni has developed a new approach, termed quantal density functional theory, which simplifies the process of solving the computational problem and at the same time, gives insight into the underlying quantum mechanics. Further, the book describes Schrödinger theory from the new perspective of fields and quantal sources. It also explains the physics underlying the functionals and functional derivatives of traditional DFT

Author : C. Amador,M.P. Das,R.A. Donnelly,J.L. Gazquez,J.E. Harriman,J. Keller,M. Levy,J.P. Perdew,A. Robledo,C. Varea,E. Zaremba
Publisher : Springer
Page : 307 pages
File Size : 40,6 Mb
Release : 2014-03-12
Category : Science
ISBN : 3662190729

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Density Functional Theory by C. Amador,M.P. Das,R.A. Donnelly,J.L. Gazquez,J.E. Harriman,J. Keller,M. Levy,J.P. Perdew,A. Robledo,C. Varea,E. Zaremba Pdf

Author : Anonim
Publisher : Springer Science & Business Media
Page : 205 pages
File Size : 55,6 Mb
Release : 2012-12-06
Category : Technology & Engineering
ISBN : 9783322976208

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The Fundamentals of Density Functional Theory by Anonim Pdf

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.

Author : N.I. Gidopoulos,Stephen Wilson
Publisher : Springer Science & Business Media
Page : 233 pages
File Size : 48,8 Mb
Release : 2013-03-09
Category : Science
ISBN : 9789401704090

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The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State by N.I. Gidopoulos,Stephen Wilson Pdf

This volume records the proceedings of a Forum on The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State held at the Coseners' House, Abingdon-on-Thames, Oxon. over the period 31st May - 2nd June, 2002. The forum consisted of 26 oral and poster presentations followed by a discussion structure around questions and comments submitted by the participants (and others who had expressed an interest) in advance of the meeting. Quantum mechanics provides a theoretical foundation for our under standing of the structure and properties of atoms, molecules and the solid state in terms their component particles, electrons and nuclei. (Rel ativistic quantum mechanics is required for molecular systems contain ing heavy atoms.) However, the solution of the equations of quantum mechanics yields a function, a wave function, which depends on the co ordinates, both space and spin, of all of the particles in the system. This functions contains much more information than is required to yield the energy or other property.

Author : Carlos Fiolhais,Fernando Nogueira,Miguel A.L. Marques
Publisher : Springer
Page : 258 pages
File Size : 47,6 Mb
Release : 2008-01-11
Category : Science
ISBN : 9783540370727

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A Primer in Density Functional Theory by Carlos Fiolhais,Fernando Nogueira,Miguel A.L. Marques Pdf

Density functional theory (DFT) is by now a well-established method for tackling the quantum mechanics of many-body systems. Originally applied to compute properties of atoms and simple molecules, DFT has quickly become a work horse for more complex applications in the chemical and materials sciences. The present set of lectures, spanning the whole range from basic principles to relativistic and time-dependent extensions of the theory, is the ideal introduction for graduate students or nonspecialist researchers wishing to familiarize themselves with both the basic and most advanced techniques in this field.

Author : Tomasz A. Wesolowski,Yan Alexander Wang
Publisher : World Scientific
Page : 464 pages
File Size : 42,9 Mb
Release : 2013
Category : Mathematics
ISBN : 9789814436731

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Recent Progress in Orbital-free Density Functional Theory by Tomasz A. Wesolowski,Yan Alexander Wang Pdf

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.

Author : Wolfram Koch,Max C. Holthausen
Publisher : John Wiley & Sons
Page : 313 pages
File Size : 53,6 Mb
Release : 2015-11-18
Category : Science
ISBN : 9783527802814

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A Chemist's Guide to Density Functional Theory by Wolfram Koch,Max C. Holthausen Pdf

"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 Ragué 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.

Author : Robert G. Parr,Yang Weitao
Publisher : Oxford University Press
Page : 344 pages
File Size : 46,8 Mb
Release : 1994-05-26
Category : Science
ISBN : 9780195357738

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Density-Functional Theory of Atoms and Molecules by Robert G. Parr,Yang Weitao Pdf

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.

Author : Reiner M. Dreizler,Eberhard K.U. Gross
Publisher : Springer Science & Business Media
Page : 312 pages
File Size : 44,5 Mb
Release : 2012-12-06
Category : Science
ISBN : 9783642861055

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Density Functional Theory by Reiner M. Dreizler,Eberhard K.U. Gross Pdf

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.

Author : Sidney Yip
Publisher : Springer Science & Business Media
Page : 2903 pages
File Size : 51,7 Mb
Release : 2007-11-17
Category : Science
ISBN : 9781402032868

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Handbook of Materials Modeling by Sidney Yip Pdf

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.

Author : Delano Pun Chong
Publisher : World Scientific
Page : 432 pages
File Size : 49,6 Mb
Release : 1995
Category : Technology & Engineering
ISBN : 9789810248253

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Recent Advances in Density Functional Methods by Delano Pun Chong Pdf

In the last few years, much attention has been given by theoretical chemists to the development of more accurate model functionals and faster computational techniques including excited electronic states. The 8th International Conference on the Applications of Density Functional Theory to Chemistry and Physics, held in Rome, Italy, on 6-10 September 1999, gathered chemists and physicists to present and discuss state-of-the-art methodological developments and applications of density functional theory (DFT) to increasingly complex systems. The scientists shared their knowledge and experience in DFT, enabling them to face the challenges posed by the needs of high level modeling and simulation in their disciplines. The meeting was opened with an exciting lecture delivered by Nobel laureate W Kohn. The growing use of DFT in studying organic, inorganic and organometallic molecules, clusters and solids provided the basis for the success of the conference, whose main contributions are collected in this invaluable book.

Author : Takao Tsuneda
Publisher : Springer Science & Business Media
Page : 207 pages
File Size : 45,5 Mb
Release : 2014-02-18
Category : Science
ISBN : 9784431548256

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Density Functional Theory in Quantum Chemistry by Takao Tsuneda Pdf

In 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.