A matter of density : exploring the electron density concept in the chemical, biological, and materials sciences / edited by N. Sukumar, Department of Chemistry, Shiv Nadar University, Dadri, UP, India.

Format:

Book

Contributor:

Sukumar, N., 1957- editor.

Language:

English

Subjects (All):

Electron distribution.

Physical Description:

x, 318 pages : illustrations (some color) ; 25 cm

Place of Publication:

Hoboken, New Jersey : Wiley, [2013]

Summary:

"Electron density is one of the fundamental concepts underpinning modern chemistry, and this book presents a conceptual treatment of the subject with equal emphasis on computational and philosophical questions. Beginning with the use of probabilities in statistical physics and the origins of quantum mechanics, the conceptual and statistical framework developed is employed to treat quantum entanglement, Bader's theory of atoms in molecules, open systems, and the theory of insulators. Employing a coherent and logical structure, the book is accessible to students and faculty working in chemistry and computational materials science"-- Provided by publisher.

Contents:

Introduction of probability concepts in physics-the path to statistical mechanics / N. Sukumar

Does God play dice? / N. Sukumar

The electron density / N. Sukumar and Sunanda Sukumar

Atoms in molecules / N. Sukumar

Density functional approach to the electronic structure of matter / N. Sukumar

Density-functional approximations for exchange and correlation / Viktor N. Staroverov

An understanding of the origin of chemical reactivity from a conceptual DFT approach / Arindam Chakraborty [and others]

Electron density and molecular similarity / N. Sukumar

Electrostatic potentials and local ionization energies in nanomaterial applications / Peter Politze [and others]

Probing electron dynamics with the laplacian of the momentum density / Preston J. MacDougall and M. Creon Levit

Applications of modern density functional theory to surfaces and interfaces / G. Pilania, H. Zhu, and R. Ramprasad.

Notes:

Includes bibliographical references and index.

ISBN:

9780470769003

0470769009

OCLC:

794035475

Online:

Cover image