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Title Density Functional Theory of Atoms and Molecules
Author Robert G. Parr
Publisher Oxford University Press
Release Date 1994-05-26
Category Science
Total Pages 352
ISBN 0195357736
Language English, Spanish, and French
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Book Summary:

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.

Title Horizons of Quantum Chemistry
Author K. Fukui
Publisher Springer Science & Business Media
Release Date 2012-12-06
Category Science
Total Pages 310
ISBN 9789400990272
Language English, Spanish, and French
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Book Summary:

Proceedings of the Third International Congress of Quantum Chemistry, held at Kyoto, Japan, October 29-November 3, 1979

Title The Fundamentals of Electron Density Density Matrix and Density Functional Theory in Atoms Molecules and the Solid State
Author N.I. Gidopoulos
Publisher Springer Science & Business Media
Release Date 2013-03-09
Category Science
Total Pages 227
ISBN 9789401704090
Language English, Spanish, and French
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Book Summary:

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.

Title Advances in Density Functional Theory
Author Anonim
Publisher Academic Press
Release Date 1998-10-27
Category Science
Total Pages 398
ISBN 0080582583
Language English, Spanish, and French
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Book Summary:

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.

Chemical Reactivity Theory by Pratim Kumar Chattaraj

Title Chemical Reactivity Theory
Author Pratim Kumar Chattaraj
Publisher CRC Press
Release Date 2009-02-23
Category Science
Total Pages 610
ISBN 1420065440
Language English, Spanish, and French
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Book Summary:

In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing field, its progress fueled by numerous developing practical descriptors that make DFT as useful as it is vast. With 34 chapters written by 65 eminent scientists from 13 different countries, Chemical Reactivity Theory: A Density Functional View represents the true collaborative spirit and excitement of purpose engendered by the study and use of DFT. This work instructs readers on how concepts from DFT can be used to describe, understand, and predict chemical reactivity. Prior knowledge is not required as early chapters, written by the field’s original pioneers, cover basic ground-state DFT and its extensions to time-dependent systems, excited states, and spin-polarized molecules. While the text is accessible to senior undergraduate or beginning graduate students, experienced researchers are certain to find interesting new insights in the perspectives presented by these seasoned experts. This remarkable one-of-a-kind resource— Provides authoritative accounts on aspects of the theory of chemical reactivity Describes various global reactivity descriptors, such as electronegativity, hardness, and electrophilicity Introduces and analyzes the usefulness of local reactivity descriptors such as Fukui, shape, and electron localization functions Offers an in-depth analysis of how chemical reactivity changes during different physicochemical processes or in the presence of external perturbations The book covers a gamut of related topics such as methods for determining atoms-in-molecules, population analysis, electrostatic potential, molecular quantum similarity, aromaticity, and biological activity. It also discusses the role of reactivity concepts in industrial and other practical applications. Whether you are searching for new products or new research projects, this is the ultimate guide for understanding chemical reactivity.

Title Density Functional Theory
Author David Sholl
Publisher John Wiley & Sons
Release Date 2011-09-20
Category Science
Total Pages 252
ISBN 9781118211045
Language English, Spanish, and French
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Book Summary:

Demonstrates how anyone in math, science, and engineering canmaster DFT calculations Density functional theory (DFT) is one of the most frequentlyused computational tools for studying and predicting the propertiesof isolated molecules, bulk solids, and material interfaces,including surfaces. Although the theoretical underpinnings of DFTare quite complicated, this book demonstrates that the basicconcepts underlying the calculations are simple enough to beunderstood by anyone with a background in chemistry, physics,engineering, or mathematics. The authors show how the widespreadavailability of powerful DFT codes makes it possible for studentsand researchers to apply this important computational technique toa broad range of fundamental and applied problems. Density Functional Theory: A Practical Introductionoffers a concise, easy-to-follow introduction to the key conceptsand practical applications of DFT, focusing on plane-wave DFT. Theauthors have many years of experience introducing DFT to studentsfrom a variety of backgrounds. The book therefore offers severalfeatures that have proven to be helpful in enabling students tomaster the subject, including: Problem sets in each chapter that give readers the opportunityto test their knowledge by performing their own calculations Worked examples that demonstrate how DFT calculations are usedto solve real-world problems Further readings listed in each chapter enabling readers toinvestigate specific topics in greater depth This text is written at a level suitable for individuals from avariety of scientific, mathematical, and engineering backgrounds.No previous experience working with DFT calculations is needed.

Title Conceptual Density Functional Theory and Its Application in the Chemical Domain
Author Nazmul Islam
Publisher CRC Press
Release Date 2018-06-13
Category Mathematics
Total Pages 404
ISBN 9781351360234
Language English, Spanish, and French
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Book Summary:

In this book, new developments based on conceptual density functional theory (CDFT) and its applications in chemistry are discussed. It also includes discussion of some applications in corrosion and conductivity and synthesis studies based on CDFT. The electronic structure principles—such as the electronegativity equalization principle, the hardness equalization principle, the electrophilicity equalization principle, and the nucleophilicity equalization principle, along studies based on these electronic structure principles—are broadly explained. In recent years some novel methodologies have been developed in the field of CDFT. These methodologies have been used to explore mutual relationships between the descriptors of CDFT, namely electronegativity, hardness, etc. The mutual relationship between the electronegativity and the hardness depend on the electronic configuration of the neutral atomic species. The volume attempts to cover almost all such methodology. Conceptual Density Function Theory and Its Application in the Chemical Domain will be an appropriate guide for research students as well as the supervisors in PhD programs. It will also be valuable resource for inorganic chemists, physical chemists, and quantum chemists. The reviews, research articles, short communications, etc., covered by this book will be appreciated by theoreticians as well as experimentalists.

Density Functional Theory by Daniel Glossman-Mitnik

Title Density Functional Theory
Author Daniel Glossman-Mitnik
Publisher BoD – Books on Demand
Release Date 2019-01-30
Category Science
Total Pages 166
ISBN 9781789851670
Language English, Spanish, and French
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Book Summary:

Density Functional Theory (or DFT for short) is a potent methodology useful for calculating and understanding the molecular and electronic structure of atoms, molecules, clusters, and solids. Its use relies not only in the ability to calculate the molecular properties of the species of interest but also provides interesting concepts that allow a better comprehension of the chemical reactivity of the studied systems. This book represents an attempt to present examples on the utility of DFT for the understanding of the chemical reactivity through descriptors that constitute the basis of the so called Conceptual DFT (sometimes also named as Chemical Reactivity Theory) as well as the application of the theory and its related computational procedures in the determination of the molecular properties of different systems of academic and industrial interest.

Title A Primer in Density Functional Theory
Author Carlos Fiolhais
Publisher Springer
Release Date 2008-01-11
Category Science
Total Pages 258
ISBN 9783540370727
Language English, Spanish, and French
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Book Summary:

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.

Title Density Functional Theory in Quantum Chemistry
Author Takao Tsuneda
Publisher Springer Science & Business Media
Release Date 2014-02-18
Category Science
Total Pages 200
ISBN 9784431548256
Language English, Spanish, and French
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Book Summary:

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.

Density Functional Theory by Eberhard Engel

Title Density Functional Theory
Author Eberhard Engel
Publisher Springer Science & Business Media
Release Date 2011-02-14
Category Science
Total Pages 531
ISBN 3642140904
Language English, Spanish, and French
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Book Summary:

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.

Title Density Functional Methods in Chemistry
Author Jan K. Labanowski
Publisher Springer Science & Business Media
Release Date 2012-12-06
Category Science
Total Pages 443
ISBN 9781461231363
Language English, Spanish, and French
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Book Summary:

Predicting molecular structure and energy and explaining the nature of bonding are central goals in quantum chemistry. With this book, the editors assert that the density functional (DF) method satisfies these goals and has come into its own as an advanced method of computational chemistry. The wealth of applications presented in the book, ranging from solid state sys tems and polymers to organic and organo-metallic molecules, metallic clus ters, and biological complexes, prove that DF is becoming a widely used computational tool in chemistry. Progress in the methodology and its imple mentation documented by the contributions in this book demonstrate that DF calculations are both accurate and efficient. In fact, the results of DF calculations may pleasantly surprise many chem ists. Even the simplest approximation of DF, the local spin density method (LSD), yields molecular structures typical of ab initio correlated methods. The next level of theory, the nonlocal spin density method, predicts the energies of molecular processes within a few kcallmol or less. Like the Hartree-Fock (HF) and configuration interaction (CI) methods, the DF method is based only on fundamental physical constants. Therefore, it does not require semiempirical parameters and can be applied to any molecular system and to metallic phases. However, DF's greatest advantage is that it can be applied to much larger systems than those approachable by tradition al ab initio methods, especially when compared with correlated ab initio methods.

Density Functional Theory by Reiner M. Dreizler

Title Density Functional Theory
Author Reiner M. Dreizler
Publisher Springer Science & Business Media
Release Date 2012-12-06
Category Science
Total Pages 304
ISBN 9783642861055
Language English, Spanish, and French
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Book Summary:

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.

Title Concepts and Methods in Modern Theoretical Chemistry
Author Swapan Kumar Ghosh
Publisher CRC Press
Release Date 2016-04-19
Category Science
Total Pages 498
ISBN 9781466505315
Language English, Spanish, and French
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Book Summary:

Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity, the first book in a two-volume set, focuses on the structure and reactivity of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, this book offers chapters written by experts in their fields. It enables readers to learn how concepts from ab initio quantum chemistry and density functional theory (DFT) can be used to describe, understand, and predict electronic structure and chemical reactivity. This book covers a wide range of subjects, including discussions on the following topics: DFT, particularly the functional and conceptual aspects Excited states, molecular electrostatic potentials, and intermolecular interactions General theoretical aspects and application to molecules Clusters and solids, electronic stress, and electron affinity difference The information theory and the virial theorem New periodic tables The role of the ionization potential Although most of the chapters are written at a level that is accessible to a senior graduate student, experienced researchers will also find interesting new insights in these experts’ perspectives. This comprehensive book provides an invaluable resource toward understanding the whole gamut of atoms, molecules, and clusters.

Calculus Of Variations by I. M. Gelfand

Title Calculus of Variations
Author I. M. Gelfand
Publisher Courier Corporation
Release Date 2012-04-26
Category Mathematics
Total Pages 240
ISBN 9780486135014
Language English, Spanish, and French
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Book Summary:

Fresh, lively text serves as a modern introduction to the subject, with applications to the mechanics of systems with a finite number of degrees of freedom. Ideal for math and physics students.

Title Recent Developments and Applications of Modern Density Functional Theory
Author Jorge M. Seminario
Publisher Elsevier
Release Date 1996-11-18
Category Science
Total Pages 835
ISBN 0080540392
Language English, Spanish, and French
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Book Summary:

The present status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic level, is described in this volume. Knowing the behavior of atoms and molecules provides a sure avenue for the design of new materials with specific features and properties in many areas of science and technology. A technique based on purely first principles allowing large savings in time and money greatly benefits the specialist or designer of new materials. The range of areas where DFT is applied has expanded and continues to do so. Any area where a molecular system is the center of attention can be studied using DFT.The scope of the 22 chapters in this book amply testifies to this.

Atoms In Molecules by P. L. A. Popelier

Title Atoms in Molecules
Author P. L. A. Popelier
Publisher Pearson College Division
Release Date 2000
Category Science
Total Pages 164
ISBN 0582367980
Language English, Spanish, and French
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Book Summary:

Atoms in Molecules (AIM) is a powerful and novel theory for understanding chemistry, acting as a bridge between fundamental chemical concepts - such as the atom, the bond and molecular structure - and quantum mechanics. It is used increasingly in both theoretical and crystallographic research internationally, including its use in interpreting experimental charge densities. This book provides a balanced, consistent and didactic account of this exciting theory, explaining its potential impact and making it accessible to a wide audience.

Title Recent Advances in Density Functional Methods
Author Delano Pun Chong
Publisher World Scientific
Release Date 1995
Category Science
Total Pages 413
ISBN 9810224427
Language English, Spanish, and French
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Book Summary:

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 volume contains ten contributions from active workers in DFT, covering topics from basic principles to methodology to applications. In the Foreword, Prof Walter Kohn gives his perspective on the recent advances in DFT. Because DFT is being developed in so many different directions, no single volume can provide a complete review of DFT. However, this volume will help both beginners and experimentalists to read the growing DFT literature more easily.

Title Density Functional Methods In Physics
Author Reiner M. Dreizler
Publisher Springer Science & Business Media
Release Date 2013-11-11
Category Science
Total Pages 533
ISBN 9781475708189
Language English, Spanish, and French
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Book Summary: