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The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State (Hardcover, 2004 ed.)
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The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State (Hardcover, 2004 ed.)
Series: Progress in Theoretical Chemistry and Physics, 14
Expected to ship within 10 - 15 working days
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This volume records the proceedings of a Forum attended by many
leading researchers working in the field of Electron Density,
Density Matrix and Density Functional Theory held at the Coseners'
House, Abingdon-on-Thames, Oxfordshire, UK in early summer 2002.
It has long been recognized that "All the necessary information
required for the energy and for calculating the properties of
molecules is embodied in the first- and second-order density
matrices." The wave function contains much more information than is
required to yield the energy or other property. But the density
matrices must correspond to some physically acceptable wave
function. Coleman, one of the distinguished participants in the
Forum, has dubbed this "Coulson's challenge." His paper describing
recent work on the N-representability problem is included in this
volume. McWeeny discusses some unsolved problems in density matrix
theory and density functional theory; and Bader discusses the use
of the electron density in explaining the structure and properties
of atoms and molecules.
Density Functional Theory is widely used in studies of molecular
and solid state systems. Yet the theoretical apparatus for this
approach remains under active development. Theophilou describes a
new formulation of density functional theory. Gross and his
coworkers present a time-dependent theory for molecules in strong
laser pulses. Nagy considers pair density functional theory, while
Ludena and his colleagues examine functional N-representability in
density matrix and density functional theory.
The meeting concluded with a Forum, ably chaired by B.T. Sutcliffe,
in which the latest research and results were discussed. A record
of thisForum is included in this volume.
This book will be of value to researchers and research students in
theoretical chemistry and theoretical physics whose work involves
the theoretical study of atoms, molecules and the solid state. It
will be of interest to quantum chemists and solid state physicists,
to materials scientists and applied mathematicians.
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