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

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.

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.