Excitations in Condensed Matter: From Basic Concepts to Real Materials

Coordinators: Claudia Ambrosch-Draxl, Kieron Burke, Roberto Car, Matthias Scheffler

Materials Science requires a qualitative and quantitative description of processes from an atomistic point of view. In this context, electronic-structure theory is the first level in the hierarchical set of models needed to quantitatively describe and understand phenomena that are observed in condensed matter and in the behavior of real materials. For polyatomic systems, density-functional theory (DFT) has proven to be an excellent technique for the calculation of structures and molecular dynamics. Limits are, however, encountered in several major current research topics. For example, the accurate treatment of excited states, strong electronic correlations, hydrogen bonding, van der Waals interactions, non-adiabaticity and of out-of-equilibrium scenarios such as transport are still demanding issues, where improvements are not only important, but crucial.

While great progress has been made in different areas, such as many-body perturbation theory (MBPT), time-dependent density functional theory (TDDFT), ab-initio molecular dynamics, DFT for superconductivity, and, last but not least, in density-functional theory itself, the relationship of the different techniques and domains of applicability is still a challenging task. The aim of this program is to survey the state-of-the-art and recent achievements in the individual research areas, to discuss their future perspectives, and to seek new approaches to interrelating these fields with each other. It should include basic aspects as well as the application to real functional materials.

The topics will comprise first-principles methods for excitation processes in solids, covering electronic excitations, electron-phonon coupling, non-adiabaticity, and transport, but also recent developments towards a most reliable description of the ground state, which is a prerequisite of all those approaches.

During the course of the program, we will have 5 focus weeks, each of them dedicated (but not restricted) to a special topic. These are:

  • October 5-9: Limitations of DFT, organized by Kieron Burke
  • October 19-23: Transport, organized by Roberto Car
  • November 16-20: Theoretical spectroscopy, organized by Rex Godby
  • November 30-December 4: Beyond DFT, organized by Matthias Scheffler
  • December 13-17: Code development, organized by Claudia Ambrosch-Draxl

There will be an associated conference held November 2 - 6, 2009. Further information will be posted here as it becomes available.