BCCMS  /  Veranstaltungen  /  2011  /  PCCMS  /  Description

Description

The field of computational materials science is poised to make tremendous impact at the interface of traditional disciplines of chemistry, physics, biology and materials science in general. Of prime importance is the development of next-generation fast and multi-scale quantum methods that are able to keep pace with emerging interdisciplinary applications that involve chemical processes taking place in complex, heterogeneous condensed or liquid phase environments, and occur over long time scales. In order to address these problems, new integrated software tools for multi-scale quantum simulations need to be developed and delivered to a broad scientific community.

Density-functional theory (DFT) has emerged as the premier electronic structure based tool for many physico-chemical applications of small and intermediate size range. In the 1990's, break-throughs in DFT were realized with the development of gradient corrected exchange and correlations functionals, combined with considerable advantages in efficient computer programs for the solution of the Kohn-Sham (KS) equations. This opened a new field of applications and promised the treatment of large molecular and solid state systems in the computational materials field at new found accuracy.

It is now apparent that for many chemical applications, the bottleneck to high accuracy rests is the inability to properly model extremely complex condensed phase environments and appropriately sample the necessary degrees of freedom to extract meaningful experimentally observable properties under real operational conditions.

For such applications the more approximate method DFTB, still being reasonably accurate but enhancing their efficiency by one to two orders of magnitude in ground state applications and even more on the level of a time-dependent treatment, successfully has been applied to functional studies of large solvated biomolecules and macromolecular assemblies, adsorption studies of molecules on technical surfaces or investigations of the properties of nanostructures with increasing atom number sampling extended configuration space.

Objectives

The major aim of the workshop is to facilitate communication and collaboration between users and developers of multi-scale quantum methods, with emphasis on ab initio DFT, approximate DFT and hybrid QM/MM approaches. The meeting is meant to remember on the occasion of 20 years DFTB-development and successful applications through stages in Dresden, Chemnitz, Paderborn, Karlsruhe, Bremen and to discuss recent advances in current methodologies, and to identify critical challenges in the field as well as future directions for research and development of next generation computational tools.