The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State

ISBN-13: 9781402017933 / Angielski / Twarda / 2003 / 227 str.

S. Wilson; N. I. Gidopoulos; Stephen Wilson

Opis

This volume records the proceedings of a Forum on The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State held at the Coseners' House, Abingdon-on-Thames, Oxon. over the period 31st May - 2nd June, 2002. The forum consisted of 26 oral and poster presentations followed by a discussion structure around questions and comments submitted by the participants (and others who had expressed an interest) in advance of the meeting. Quantum mechanics provides a theoretical foundation for our under- standing of the structure and properties of atoms, molecules and the solid state in terms their component particles, electrons and nuclei. (Rel- ativistic quantum mechanics is required for molecular systems contain- ing heavy atoms.) However, the solution of the equations of quantum mechanics yields a function, a wave function, which depends on the co- ordinates, both space and spin, of all of the particles in the system. This functions contains much more information than is required to yield the energy or other property.

Recenzje

From the reviews:

"The book under review is the proceedings of a 2002 conference on DFT and related theories aiming to give a state-of-the-art presentation of the subject. It is an interesting volume with contributions from some of the leading physicists and chemists working in a neighborhood of DFT. ... This book will be valuable for those wanting to know about the recent trends and developments in DFT." (Jerome A. Goldstein, Zentralblatt MATH, Vol. 1074 (25), 2005)

Spis treści

Preface. Contributing Authors. Part I: The Workshop. The fundamental of electron density, density matrix and density functional theory for atoms, molecules and the solid state; B.T. Sutcliffe. The Programme. Abstracts of Talks and Posters. List of Participants. Part II: The Proceedings. The Keldysh formalism applied to time-dependent current-density-functional theory; R. van Leeuwen. Towards time-dependent density-functional theory for molecules in strong laser pulses; T. Kreibich, N.I. Gidopoulos, R. van Leeuwen, E.K.U. Gross. Pair density functional theory; Á. Nagy. The Kummer variety for N-particles; A.J. Coleman. Some unresolved problems in density matrix theory and density-functional theory; R. McWeeny. The new formulation of the density-functional theory, the limitation of accuracy of the Kohn-Sham potential and its expression in terms of the external potential; A.K. Theophilou. Functional N-representability in density matrix and density-functional theory; E.V. Ludeña, V.V. Karasiev, P. Nieto. Density-functional theory for the Hubbard model; K. Capelle, N.A. Lima, M.F. Silva, L.N. Oliveira. Demonstrating the effectiveness of a nonlocal density functional description; P.P. Rushton, S.J. Clark. Incorporating the Virial field into the Hartree-Fock equations; R.F.W. Bader. Hohenberg-Kohn theorem and constrained search formulation for diagonal spin density-functional theory; N.I. Gidopoulos. Part III: the Forum. The Forum - Questions. The Forum - Discussions. A Glossary. A Selected Bibliography. Index.