Density-Functional Theory of Atoms and Molecules - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Density-Functional Theory of Atoms and Molecules write by Robert G. Parr. This book was released on 1994-05-26. Density-Functional Theory of Atoms and Molecules available in PDF, EPUB and Kindle. 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
Horizons of Quantum Chemistry - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Horizons of Quantum Chemistry write by K. Fukui. This book was released on 2012-12-06. Horizons of Quantum Chemistry available in PDF, EPUB and Kindle. Proceedings of the Third International Congress of Quantum Chemistry, held at Kyoto, Japan, October 29-November 3, 1979
Atoms in Molecules
Atoms in Molecules - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Atoms in Molecules write by Richard F. W. Bader. This book was released on 1994. Atoms in Molecules available in PDF, EPUB and Kindle. The molecular structure hypothesis - that a molecule is a collection of atoms linked by a network of bonds - was forged in the crucible of nineteenth century experimental chemistry and has continued to serve as the principal means of ordering and classifying the observations of chemistry. There is a difficulty with the hypothesis, however, in that it is not related directly to the physics which governs the motions of the nuclei and electrons that make up the atoms and the bonds. It isthe purpose of this important book - now available in paperback for the first time - to show that a theory can be developed to underpin the molecular structure hypothesis - that the atoms in a molecule are real, with properties predicted and defined by the laws of quantum mechanics can be incorporated into the resulting theory - a theory of atoms in molecules. The book is aimed at those scientists responsible for performing the experiments and collecting the observations on the properties ofmatter at the atomic level, in the belief that the transformation of qualitative concepts into a qualitative theory will serve to deepen our understanding of chemistry.
A Primer in Density Functional Theory
A Primer in Density Functional Theory - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook A Primer in Density Functional Theory write by Carlos Fiolhais. This book was released on 2008-01-11. A Primer in Density Functional Theory available in PDF, EPUB and Kindle. 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
Density Functional Theory - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Density Functional Theory write by David S. Sholl. This book was released on 2011-09-20. Density Functional Theory available in PDF, EPUB and Kindle. 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.
