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

2004. Auflage 2003
ISBN: 978-1-4020-1793-3
Verlag: Springer Nature Singapore

Buch, Englisch, Band 14, 227 Seiten, Format (B × H): 159 mm x 244 mm, Gewicht: 525 g

Reihe: Progress in Theoretical Chemistry and Physics

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.

Zielgruppe

Research

Autoren/Hrsg.

Gidopoulos, N I

Wilson, Stephen

Fachgebiete

• Naturwissenschaften Chemie Physikalische Chemie
• Mathematik | Informatik Mathematik Numerik und Wissenschaftliches Rechnen Angewandte Mathematik, Mathematische Modelle
• Naturwissenschaften Physik Physik Allgemein Theoretische Physik, Mathematische Physik, Computerphysik
• Technische Wissenschaften Technik Allgemein Physik, Chemie für Ingenieure
• Naturwissenschaften Physik Quantenphysik Atom- und Molekülphysik
• Technische Wissenschaften Technik Allgemein Mathematik für Ingenieure
• Naturwissenschaften Physik Thermodynamik Festkörperphysik, Kondensierte Materie

Inhaltsverzeichnis

I The Workshop.- The Fundamental of Electron Density, Density Matrix and Density Functional Theory for Atoms, Molecules and the Solid State.- The Programme.- Abstracts of Talks and Posters.- List of Participants.- II The Proceedings.- The Keldysh formalism applied to time-dependent current-density-functional theory.- Towards time-dependent density-functional theory for molecules in strong laser pulses.- Pair density functional theory.- The Kummer Variety for N-particles.- Some Unsolved Problems in Density Matrix Theory and Density Functional Theory.- 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.- Functional N-representability in density matrix and density functional theory.- Density-functional theory for the Hubbard model.- Demonstrating the effectiveness of a nonlocal density functional description of exchange and correlation.- Incorporating the Virial Field into the Hartree-Fock Equations.- Hohenberg-Kohn Theorem and Constrained Search Formulation for Diagonal Spin Density Functional Theory.- III The Forum.- The Forum — Questions.- The Forum — Discussion.- A Glossary.- A Selected Bibliography.