A matter of density : exploring the electron density concept in the chemical, biological, and materials sciences / edited by N. Sukumar.

Format:

Book

Contributor:

Sukumar, N., 1957-

ebrary, Inc.

Language:

English

Subjects (All):

Electron distribution.

Physical Description:

1 online resource (x, 318 pages), 24 unnumbered pages) of plates : illustrations (some color)

Place of Publication:

Hoboken, N.J. : Wiley, 2013.

System Details:

text file

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:

1 Introduction of Probability Concepts in Physics-The Path to Statistical Mechanics / N. Sukumar Sukumar, N. 1

2 Does God Play Dice? / N. Sukumar Sukumar, N. 15

3 The Electron Density / N. Sukumar Sukumar, N., Sunanda Sukumar Sukumar, Sunanda 41

4 Atoms in Molecules / N. Sukumar Sukumar, N. 67

5 Density Functional Approach to the Electronic Structure of Matter / N. Sukumar Sukumar, N. 107

6 Density-Functional Approximations for Exchange and Correlation / Viktor N. Staroverov Staroverov, Viktor N. 125

7 An Understanding of the Origin of Chemical Reactivity from a Conceptual DFT Approach / Arindam Chakraborty Chakraborty, Arindam, Soma Duley Duley, Soma, Santanab Giri Giri, Santanab, Pratim Kumar Chattaraj Chattaraj, Pratim Kumar 157

8 Electron Density and Molecular Similarity / N. Sukumar Sukumar, N. 203

9 Electrostatic Potentials and Local Ionization Energies in Nanomaterial Applications / Peter Politzer Politzer, Peter, Felipe A. Bulat Bulat, Felipe A., James Burgess Burgess, James, Jeffrey W. Baldwin Baldwin, Jeffrey W., Jane S. Murray Murray, Jane S. 233

10 Probing Electron Dynamics with the Laplacian of the Momentum Density / Preston J. MacDougall MacDougall, Preston J., M. Creon Levit Levit, M. Creon 257

11 Applications of Modern Density Functional Theory to Surfaces and Interfaces / G. Pilania Pilania, G., H. Zhu Zhu, H., R. Ramprasad Ramprasad, R. 271.

Notes:

Includes bibliographical references and index.

Electronic reproduction. Palo Alto, Calif. : ebrary, 2013. Available via World Wide Web. Access may be limited to ebrary affiliated libraries.

OCLC:

806981302

Access Restriction:

Restricted for use by site license.