Density Functional Theory Of Atoms And Molecules

Author : Robert G. Parr,Yang Weitao
Publisher : Oxford University Press
Page : 344 pages
File Size : 52,9 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 : N.I. Gidopoulos,Stephen Wilson
Publisher : Springer Science & Business Media
Page : 233 pages
File Size : 55,8 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 : Daniel Glossman-Mitnik
Publisher : BoD – Books on Demand
Page : 332 pages
File Size : 54,6 Mb
Release : 2022-05-18
Category : Science
ISBN : 9781839698453

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Density Functional Theory by Daniel Glossman-Mitnik Pdf

Density Functional Theory (DFT) is a powerful technique for calculating and comprehending the molecular and electrical structure of atoms, molecules, clusters, and solids. Its use is based not only on the capacity to calculate the molecular characteristics of the species of interest but also on the provision of interesting concepts that aid in a better understanding of the chemical reactivity of the systems under study. This book presents examples of recent advances, new perspectives, and applications of DFT for the understanding of chemical reactivity through descriptors forming the basis of Conceptual DFT 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, social, and industrial interest.

Author : R.F. Nalewajski
Publisher : Springer
Page : 182 pages
File Size : 44,7 Mb
Release : 1996-10-02
Category : Science
ISBN : 3540611320

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Density Functional Theory III by R.F. Nalewajski Pdf

Author : D.E. Ellis
Publisher : Springer Science & Business Media
Page : 321 pages
File Size : 41,7 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401104876

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Density Functional Theory of Molecules, Clusters, and Solids by D.E. Ellis Pdf

Rapid advances are taking place in the application of density functional theory (DFT) to describe complex electronic structures, to accurately treat large systems and to predict physical and chemical properties. Both theoretical content and computational methodology are developing at a pace which offers researchers new opportunities in areas such as quantum chemistry, cluster science, and solid state physics. This volume contains ten contributions by leading scientists in the field and provides an authoritative overview of the most important developments. The book focuses on the following themes: determining adequate approximations for the many-body problem of electronic correlations; how to transform these approximations into computational algorithms; applications to discover and predict properties of electronic systems; and developing the theory. For researchers in surface chemistry, catalysis, ceramics and inorganic chemistry.

Author : Ian P Grant
Publisher : Springer Science & Business Media
Page : 813 pages
File Size : 43,5 Mb
Release : 2007-04-15
Category : Science
ISBN : 9780387350691

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Relativistic Quantum Theory of Atoms and Molecules by Ian P Grant Pdf

This book is intended for physicists and chemists who need to understand the theory of atomic and molecular structure and processes, and who wish to apply the theory to practical problems. As far as practicable, the book provides a self-contained account of the theory of relativistic atomic and molecular structure, based on the accepted formalism of bound-state Quantum Electrodynamics. The author was elected a Fellow of the Royal Society of London in 1992.

Author : K. Fukui,A. Pullman
Publisher : Springer Science & Business Media
Page : 290 pages
File Size : 45,8 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789400990272

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Horizons of Quantum Chemistry by K. Fukui,A. Pullman Pdf

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

Author : David S. Sholl,Janice A. Steckel
Publisher : John Wiley & Sons
Page : 252 pages
File Size : 50,8 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.

Author : Delano P Chong
Publisher : World Scientific
Page : 340 pages
File Size : 44,9 Mb
Release : 1997-05-14
Category : Science
ISBN : 9789814497343

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Recent Advances in Density Functional Methods by Delano P Chong Pdf

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. Contents:On the Calculation of Energies and Optimised Geometries from Exchange-Correlation Potentials (D J Tozer & N C Handy)A Grid-Free Implementation of Density Functional Theory (J E Almlöf & Y C Zheng)Continuum Dielectric Models for the Solvent and Density Functional Theory: The State-of-the-Art (G D Luca et al.)On the Calculation of Multiplets (C A Daul et al.)Structural and Dynamical Features of Hydrogen Bonds from Conventional and Hybrid Density Functional Methods (C Adamo & V Barone)Chemistry by Density Functional Theory (C W Bauschlicher, Jr. et al.)The Self-Interaction Corrected Local Density Approximation Method (M A Whitehead)Index Readership: Researchers and graduate students in computational chemistry and computational physics. keywords:

Author : Anonim
Publisher : Academic Press
Page : 417 pages
File Size : 40,6 Mb
Release : 1998-10-27
Category : Science
ISBN : 9780080582580

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Advances in Density Functional Theory by Anonim Pdf

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.

Author : Carlos Fiolhais,Fernando Nogueira,Miguel A.L. Marques
Publisher : Springer
Page : 258 pages
File Size : 41,6 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 : Eberhard K.U. Gross,Reiner M. Dreizler
Publisher : Springer Science & Business Media
Page : 710 pages
File Size : 55,5 Mb
Release : 1995-03-31
Category : Mathematics
ISBN : 0306449056

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

The first Nato Advanced Studies Institute entirely devoted to density functional theory was held in Portugal in September 1983. The proceedings of this School, publis hed in early 1985, is still used as a standard reference covering the basic development of the theory and applications in atomic, molecular, solid state and nuclear physics. Ho wever, astonishing progress has been achieved in the intervening years: The foundations of the theory have been extended to cover excited states and time dependent problems more fully, density functional theory of classical liquids and superconducting systems has been addressed and extensions to relativistic, that is, field theoretical systems, as well as a more thorough discussion of magnetic field problems have been presented. In addition, new functionals have been devised, for instance under the heading of ge neralised gradient expansions, and the number of applications in the traditional fields has steadily increased, in particular in chemistry. Applications in new fields, as for instance the structure of atomic clusters and the marriage of density functional theory with molecular dynamics and simulated annealing, have provided additional impetus to the field of density functional theory.

Author : Carlos Fiolhais,Fernando Nogueira,Miguel A. L. Marques
Publisher : Unknown
Page : 276 pages
File Size : 40,8 Mb
Release : 2014-01-15
Category : Electronic
ISBN : 3662143836

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

Author : Reiner M. Dreizler,Eberhard K.U. Gross
Publisher : Springer Science & Business Media
Page : 312 pages
File Size : 46,9 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 : Daniel Glossman-Mitnik
Publisher : BoD – Books on Demand
Page : 168 pages
File Size : 44,8 Mb
Release : 2019-01-30
Category : Science
ISBN : 9781789851670

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Density Functional Theory by Daniel Glossman-Mitnik Pdf

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.