A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences

The origins and significance of electron density in thechemical, biological, and materials sciences

Electron density is one of the fundamental concepts underlyingmodern chemistry and one of the key determinants of molecularstructure and stability. It is also the basic variable of densityfunctional theory, which has made possible, in recent years, theapplication of the mathematical theory of quantum physics tochemical and biological systems.

With an equal emphasis on computational and philosophicalquestions, A Matter of Density: Exploring the Electron DensityConcept in the Chemical, Biological, and Materials Sciencesaddresses the foundations, analysis, and applications of thispivotal chemical concept. The first part of the book presents acoherent and logically connected treatment of the theoreticalfoundations of the electron density concept. Discussion includesthe use of probabilities in statistical physics; the origins ofquantum mechanics; the philosophical questions at the heart ofquantum theory, like quantum entanglement; and methods for theexperimental determination of electron density distributions.

The remainder of the book deals with applications of theelectron density concept in the chemical, biological, and materialssciences. Contributors offer insights on how a deep understandingof the origins of chemical reactivity can be gleaned from theconcepts of density functional theory. Also discussed are theapplications of electron density in molecular similarity analysisand electron density–derived molecular descriptors, such aselectrostatic potentials and local ionization energies. Thissection concludes with some applications of modern densityfunctional theory to surfaces and interfaces.

An essential reference for students as well as quantum andcomputational chemists, physical chemists, and physicists, thisbook offers an unparalleled look at the development of the conceptof electron density from its inception to its role in densityfunctional theory, which led to the 1998 Nobel Prize inChemistry.

Contributors ix

1 Introduction of Probability Concepts in Physics The Pathto 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 ofMatter 107
N. Sukumar

6 Density–Functional Approximations for Exchange and Correlation125
Viktor N. Staroverov

7 An Understanding of the Origin of Chemical Reactivity from aConceptual DFT Approach 157
Arindam Chakraborty, Soma Duley, Santanab Giri, and Pratim KumarChattaraj

8 Electron Density and Molecular Similarity 203
N. Sukumar

9 Electrostatic Potentials and Local Ionization Energies inNanomaterial 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 MomentumDensity 257
Preston J. MacDougall and M. Creon Levit

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

Index 313

N. SUKUMAR, PhD, is Professor, Head of the Department of Chemistry and Director of the Center for Informatics at Shiv Nadar University, India. He is also associated with the Rennselaer Exploratory Center for Cheminformatics Research at Rennselaer Polytechnic Institute. He has lectured at conferences throughout the world and authored numerous review articles, research papers, and book chapters.

Summing Up: Highly recommended.  Upper–divisionundergraduates through professionals.   (Choice,1 September 2013)