Density Functional Theory

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Density Functional Theory

David S. Sholl,Janice A. Steckel
Density Functional Theory Book PDF

Author : David S. Sholl,Janice A. Steckel
Publisher : John Wiley & Sons
Page : 252 pages
File Size : 45,8 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.

Density Functional Theory

Eberhard Engel,Reiner M. Dreizler
Density Functional Theory Book PDF

Author : Eberhard Engel,Reiner M. Dreizler
Publisher : Springer Science & Business Media
Page : 543 pages
File Size : 53,9 Mb
Release : 2011-02-14
Category : Science
ISBN : 9783642140907

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Density Functional Theory by Eberhard Engel,Reiner M. Dreizler Pdf

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.

Density Functional Theory

Joseph Morin,Jean Marie Pelletier
Density Functional Theory Book PDF

Author : Joseph Morin,Jean Marie Pelletier
Publisher : Nova Science Publishers
Page : 0 pages
File Size : 53,6 Mb
Release : 2013
Category : Density functionals
ISBN : 1624179541

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Density Functional Theory by Joseph Morin,Jean Marie Pelletier Pdf

Density Functional Theory (DFT) is a quantum mechanical modelling method, used in physics and chemistry to investigate the electronic structure (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. This book provides current research in the study of the principles, applications, and analysis of Density Functional Theory (DFT).

A Primer in Density Functional Theory

Carlos Fiolhais,Fernando Nogueira,Miguel A.L. Marques
A Primer in Density Functional Theory Book PDF

Author : Carlos Fiolhais,Fernando Nogueira,Miguel A.L. Marques
Publisher : Springer
Page : 258 pages
File Size : 55,9 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.

Density Functional Theory

Reiner M. Dreizler,Eberhard K.U. Gross
Density Functional Theory Book PDF

Author : Reiner M. Dreizler,Eberhard K.U. Gross
Publisher : Springer Science & Business Media
Page : 312 pages
File Size : 47,6 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.

Quantal Density Functional Theory

Viraht Sahni
Quantal Density Functional Theory Book PDF

Author : Viraht Sahni
Publisher : Springer Science & Business Media
Page : 265 pages
File Size : 45,9 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

Density Functional Theory in Quantum Chemistry

Takao Tsuneda
Density Functional Theory in Quantum Chemistry Book PDF

Author : Takao Tsuneda
Publisher : Springer Science & Business Media
Page : 200 pages
File Size : 41,8 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.

Time-Dependent Density-Functional Theory

Carsten Ullrich
Time Dependent Density Functional Theory Book PDF

Author : Carsten Ullrich
Publisher : Oxford University Press
Page : 541 pages
File Size : 40,6 Mb
Release : 2012
Category : Science
ISBN : 9780199563029

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Time-Dependent Density-Functional Theory by Carsten Ullrich Pdf

Time-dependent density-functional theory (TDDFT) is a quantum mechanical approach for the dynamical properties of electrons in matter. It's widely used in (bio)chemistry and physics to calculate molecular excitation energies and optical properties of materials. This is the first graduate-level text on the formal framework and applications of TDDFT.

Density-Functional Theory of Atoms and Molecules

Robert G. Parr,Yang Weitao
Density Functional Theory of Atoms and Molecules Book PDF

Author : Robert G. Parr,Yang Weitao
Publisher : Oxford University Press
Page : 344 pages
File Size : 55,6 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.

Fundamentals of Time-Dependent Density Functional Theory

Miguel A.L. Marques,Neepa T. Maitra,Fernando M.S. Nogueira,E.K.U. Gross,Angel Rubio
Fundamentals of Time Dependent Density Functional Theory Book PDF

Author : Miguel A.L. Marques,Neepa T. Maitra,Fernando M.S. Nogueira,E.K.U. Gross,Angel Rubio
Publisher : Springer Science & Business Media
Page : 559 pages
File Size : 48,9 Mb
Release : 2012-01-21
Category : Science
ISBN : 9783642235184

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Fundamentals of Time-Dependent Density Functional Theory by Miguel A.L. Marques,Neepa T. Maitra,Fernando M.S. Nogueira,E.K.U. Gross,Angel Rubio Pdf

There have been many significant advances in time-dependent density functional theory over recent years, both in enlightening the fundamental theoretical basis of the theory, as well as in computational algorithms and applications. This book, as successor to the highly successful volume Time-Dependent Density Functional Theory (Lect. Notes Phys. 706, 2006) brings together for the first time all recent developments in a systematic and coherent way. First, a thorough pedagogical presentation of the fundamental theory is given, clarifying aspects of the original proofs and theorems, as well as presenting fresh developments that extend the theory into new realms—such as alternative proofs of the original Runge-Gross theorem, open quantum systems, and dispersion forces to name but a few. Next, all of the basic concepts are introduced sequentially and building in complexity, eventually reaching the level of open problems of interest. Contemporary applications of the theory are discussed, from real-time coupled-electron-ion dynamics, to excited-state dynamics and molecular transport. Last but not least, the authors introduce and review recent advances in computational implementation, including massively parallel architectures and graphical processing units. Special care has been taken in editing this volume as a multi-author textbook, following a coherent line of thought, and making all the relevant connections between chapters and concepts consistent throughout. As such it will prove to be the text of reference in this field, both for beginners as well as expert researchers and lecturers teaching advanced quantum mechanical methods to model complex physical systems, from molecules to nanostructures, from biocomplexes to surfaces, solids and liquids. From the reviews of LNP 706: “This is a well structured text, with a common set of notations and a single comprehensive and up-to-date list of references, rather than just a compilation of research articles. Because of its clear organization, the book can be used by novices (basic knowledge of ground-state DFT is assumed) and experienced users of TD-DFT, as well as developers in the field.” (Anna I. Krylov, Journal of the American Chemical Society, Vol. 129 (21), 2007) “This book is a treasure of knowledge and I highly recommend it. Although it is a compilation of chapters written by many different leading researchers involved in development and application of TDDFT, the contributors have taken great care to make sure the book is pedagogically sound and the chapters complement each other [...]. It is highly accessible to any graduate student of chemistry or physics with a solid grounding in many-particle quantum mechanics, wishing to understand both the fundamental theory as well as the exponentially growing number of applications. [...] In any case, no matter what your background is, it is a must-read and an excellent reference to have on your shelf.” Amazon.com, October 15, 2008, David Tempel (Cambridge, MA)

A Chemist's Guide to Density Functional Theory

Wolfram Koch,Max C. Holthausen
A Chemist s Guide to Density Functional Theory Book PDF

Author : Wolfram Koch,Max C. Holthausen
Publisher : John Wiley & Sons
Page : 313 pages
File Size : 54,9 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.

The Fundamentals of Density Functional Theory

Anonim
The Fundamentals of Density Functional Theory Book PDF

Author : Anonim
Publisher : Springer Science & Business Media
Page : 205 pages
File Size : 52,7 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.

Modern Density Functional Theory: A Tool For Chemistry

P. Politzer,Jorge M. Seminario
Modern Density Functional Theory A Tool For Chemistry Book PDF

Author : P. Politzer,Jorge M. Seminario
Publisher : Elsevier
Page : 404 pages
File Size : 42,9 Mb
Release : 1995-01-27
Category : Science
ISBN : 0080536700

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Modern Density Functional Theory: A Tool For Chemistry by P. Politzer,Jorge M. Seminario Pdf

Density Functional Theory (DFT) is currently receiving a great deal of attention as chemists come to realize its important role as a tool for chemistry. This book covers the theoretical principles of DFT, and details its application to several contemporary problems. All current techniques are covered, many are critically assessed, and some proposals for the future are reviewed. The book demonstrates that DFT is a practical solution to the problems standard ab initio methods have with chemical accuracy. The book is aimed at both the theoretical chemist and the experimentalist who want to relate their experiments to the governing theory. It will prove a useful and enduring reference work.

Density Functional Calculations

Gang Yang
Density Functional Calculations Book PDF

Author : Gang Yang
Publisher : BoD – Books on Demand
Page : 274 pages
File Size : 52,5 Mb
Release : 2018-05-16
Category : Science
ISBN : 9781789231328

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Density Functional Calculations by Gang Yang Pdf

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.

Materials Modelling Using Density Functional Theory

Feliciano Giustino
Materials Modelling Using Density Functional Theory Book PDF

Author : Feliciano Giustino
Publisher : Oxford University Press
Page : 303 pages
File Size : 51,7 Mb
Release : 2014
Category : Science
ISBN : 9780199662432

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Materials Modelling Using Density Functional Theory by Feliciano Giustino Pdf

The 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.