an EU Research and Training Network (contract HPRN-CT-2002-00317) with the aim to develop first-principles tools to describe optical properties of solids. It started in June 2002 and will run for 4 years.
Optical properties of solids are a major topic in basic research as well as in industrial applications. One of the main tasks in materials research is the tailoring of material properties to meet special needs such as the tuning of spectroscopic properties. Another important field is the optical characterisation of crystals, a tool leading to detailed information about a material. Since the synthesis of new materials is usually very expensive and time-consuming, the experimental effort of finding a new compound suitable for a special purpose could be dramatically reduced if theory could reliably predict how to modify a certain crystal. By that procedure the synthesis of functional materials can be guided by theory.
The main goal of this project is to develop a theoretical tool to reliably describe and predict optical properties of solids from first-principles based on density functional theory. The use of groundstate quantities for the description of excited states has been quite successful for a variety of materials and properties while it has failed badly for others. In this context, it is often not very clear to which extent errors are due to the over-interpretation of groundstate calculations or caused by the approximations used in the groundstate calculation itself, e.g. by the local density approximation. The theoretical background of describing excited states within DFT is not yet well settled, but different promising approaches are presently being developed. The project aims can be divided into three categories dealing with fundamental theory, programme development, and investigation of a variety of materials.
For information about the specific topics see Tasks and Milestones .
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