Description
Book SynopsisThe origins and significance of electron density in the chemical, biological, and materials sciences
Electron density is one of the fundamental concepts underlying modern chemistry and one of the key determinants of molecular structure and stability. It is also the basic variable of density functional theory, which has made possible, in recent years, the application of the mathematical theory of quantum physics to chemical and biological systems.
With an equal emphasis on computational and philosophical questions, A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences addresses the foundations, analysis, and applications of this pivotal chemical concept. The first part of the book presents a coherent and logically connected treatment of the theoretical foundations of the electron density concept. Discussion includes the use of probabilities in statistical physics; the origins of quantum mechanics; t
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“Summing Up: Highly recommended. Upper-division undergraduates through professionals.” (Choice, 1 September 2013)
Table of ContentsPreface vii
Contributors ix
1 Introduction of Probability Concepts in Physics—The Path to Statistical Mechanics 1
N. Sukumar
2 Does God Play Dice? 15
N. Sukumar
3 The Electron Density 41
N. Sukumar and Sunanda Sukumar
4 Atoms in Molecules 67
N. Sukumar
5 Density Functional Approach to the Electronic Structure of Matter 107
N. Sukumar
6 Density-Functional Approximations for Exchange and Correlation 125
Viktor N. Staroverov
7 An Understanding of the Origin of Chemical Reactivity from a Conceptual DFT Approach 157
Arindam Chakraborty, Soma Duley, Santanab Giri, and Pratim Kumar Chattaraj
8 Electron Density and Molecular Similarity 203
N. Sukumar
9 Electrostatic Potentials and Local Ionization Energies in Nanomaterial Applications 233
Peter Politzer, Felipe A. Bulat, James Burgess, Jeffrey W. Baldwin, and Jane S. Murray
10 Probing Electron Dynamics with the Laplacian of the Momentum Density 257
Preston J. MacDougall and M. Creon Levit
11 Applications of Modern Density Functional Theory to Surfaces and Interfaces 271
G. Pilania, H. Zhu, and R. Ramprasad
Index 313
