Density Functional Theory Of Atoms And Molecules
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Density Functional Theory Of Atoms And Molecules
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Author : Robert G. Parr
language : en
Publisher: Oxford University Press
Release Date : 1994-05-26
Density Functional Theory Of Atoms And Molecules written by Robert G. Parr and has been published by Oxford University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1994-05-26 with Science categories.
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.
Horizons Of Quantum Chemistry
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Author : K. Fukui
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Horizons Of Quantum Chemistry written by K. Fukui 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.
Proceedings of the Third International Congress of Quantum Chemistry, held at Kyoto, Japan, October 29-November 3, 1979
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.
Recent Advances In Density Functional Methods
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Author : Delano Pun Chong
language : en
Publisher: World Scientific
Release Date : 1995
Recent Advances In Density Functional Methods written by Delano Pun Chong and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995 with Mathematics categories.
Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the computational methodology of DFT.This Part II expands on the methodology and applications of DFT. Some of the chapters report on the latest developments (since the publication of Part I in 1995), while others extend the applications to wider range of molecules and their environments. Together, this and other recent review volumes on DFT show that DFT provides an efficient and accurate alternative to traditional quantum chemical methods. Such demonstration should hopefully stimulate frutiful developments in formal theory, better exchange-correlation functionals, and linear scaling methodology.
Density Functional Theory Of Atoms And Molecules
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Author : Robert G. Parr
language : en
Publisher: Oxford University Press
Release Date : 1989-04-13
Density Functional Theory Of Atoms And Molecules written by Robert G. Parr and has been published by Oxford University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1989-04-13 with Science categories.
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.
A Primer In Density Functional Theory
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Author : Carlos Fiolhais
language : en
Publisher: Springer
Release Date : 2008-01-11
A Primer In Density Functional Theory written by Carlos Fiolhais and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008-01-11 with Science categories.
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
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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.
Advances In Density Functional Theory
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Author :
language : en
Publisher: Academic Press
Release Date : 1998-10-27
Advances In Density Functional Theory written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998-10-27 with Science categories.
Quantum mechanics can describe the detailed structure and behavior of matter, from electrons, atoms, and molecules, to the whole universe. It is one of the fields of knowledge that yield extraordinary precessions, limited only by the computational resources available. Among these methods is density functional theory (DFT), which permits one to solve the equations of quantum mechanics more efficiently than with any related method.The present volume represents the most comprehensive summary currently available in density functional theory and its applications in chemistry from atomic physics to molecular dynamics. DFT is currently being used by more than fifty percent of computational chemists.
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.