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

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ISBN-13:
9781402017933
Erscheinungsdatum:
30.11.2003
Seiten:
225
Autor:
N. I. Gidopoulos
Gewicht:
525 g
Format:
244x159x22 mm
Serie:
14, Progress in Theoretical Chemistry and Physics
Sprache:
Englisch

Inhaltsverzeichnis
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.
Beschreibung
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.

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