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Density-Functional Theory of Atoms and Molecules

1994-05-26 Science
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Release : 1994-05-26
Genre : Science
Kind : eBook
Book Rating : 736/5 ( reviews)

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Book Synopsis Density-Functional Theory of Atoms and Molecules by : Robert G. Parr

Download or read book Density-Functional Theory of Atoms and Molecules written by Robert G. Parr. This book was released on 1994-05-26. Available in PDF, EPUB and Kindle. Book excerpt: 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.

The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State

2013-03-09 Science
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Release : 2013-03-09
Genre : Science
Kind : eBook
Book Rating : 090/5 ( reviews)

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Book Synopsis The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State by : N.I. Gidopoulos

Download or read book The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State written by N.I. Gidopoulos. This book was released on 2013-03-09. Available in PDF, EPUB and Kindle. Book excerpt: 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.

A Primer in Density Functional Theory

2003-06-11 Science
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Release : 2003-06-11
Genre : Science
Kind : eBook
Book Rating : 832/5 ( reviews)

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Book Synopsis A Primer in Density Functional Theory by : Carlos Fiolhais

Download or read book A Primer in Density Functional Theory written by Carlos Fiolhais. This book was released on 2003-06-11. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Horizons of Quantum Chemistry

2012-12-06 Science
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Release : 2012-12-06
Genre : Science
Kind : eBook
Book Rating : 278/5 ( reviews)

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Book Synopsis Horizons of Quantum Chemistry by : K. Fukui

Download or read book Horizons of Quantum Chemistry written by K. Fukui. This book was released on 2012-12-06. Available in PDF, EPUB and Kindle. Book excerpt: Proceedings of the Third International Congress of Quantum Chemistry, held at Kyoto, Japan, October 29-November 3, 1979

Density Functional Theory

2011-09-20 Science
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Release : 2011-09-20
Genre : Science
Kind : eBook
Book Rating : 049/5 ( reviews)

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Book Synopsis Density Functional Theory by : David S. Sholl

Download or read book Density Functional Theory written by David S. Sholl. This book was released on 2011-09-20. Available in PDF, EPUB and Kindle. Book excerpt: 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.

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