A Matter of Density (ePub)

The 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; the philosophical questions at the heart of
quantum theory, like quantum entanglement; and methods for the
experimental determination of electron density distributions.

The remainder of the book deals with applications of the
electron density concept in the chemical, biological, and materials
sciences. Contributors offer insights on how a deep understanding
of the origins of chemical reactivity can be gleaned from the
concepts of density functional theory. Also discussed are the
applications of electron density in molecular similarity analysis
and electron density-derived molecular descriptors, such as
electrostatic potentials and local ionization energies. This
section concludes with some applications of modern density
functional theory to surfaces and interfaces.

An essential reference for students as well as quantum and
computational chemists, physical chemists, and physicists, this
book offers an unparalleled look at the development of the concept
of electron density from its inception to its role in density
functional theory, which led to the 1998 Nobel Prize in
Chemistry.