Density Functional Theory Of Atoms And Molecules

Author: Robert G. Parr
Publisher: Oxford University Press
ISBN: 0195357736
Size: 16.74 MB
Format: PDF, Kindle
View: 27

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.

Advances In Density Functional Theory

Author:
Publisher: Academic Press
ISBN: 0080582583
Size: 16.41 MB
Format: PDF, ePub, Mobi
View: 95

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.

Density Functional Theory

Author: Eberhard K.U. Gross
Publisher: Springer Science & Business Media
ISBN: 0306449056
Size: 18.18 MB
Format: PDF
View: 55

Proceedings of a NATO Advanced Study Institute held in Il Ciocco, Italy, August 1993, to provide a forum where reports on the progress made and on the problems still unsolved could be sampled. The 15 main lectures address fundamental aspects; atoms, molecules, and clusters; and plasmas, liquids, and

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
ISBN: 9789401704090
Size: 10.71 MB
Format: PDF, ePub
View: 70

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.