DFT-based Multilayer Methods for Nanoscale Systems

The field of multiscale modeling is ever growing and broadening as researchers are looking for more accurate models of their real-life applications in life sciences, chemistry, and material science. Both academics and industrial researchers across various chemical disciplines are pushing the limits of existing methods, so that it is timely to consider what needs to be done in order to satisfy current and future needs for accurate nanoscale modeling.

This workshop brings together quantum chemists, computational physicists, and molecular modelers to discuss the achievable and necessary methodological developments for enabling quantum-based multilayer simulations of real-life, nano-sized systems. The emphasis of the workshop will be on QM/MM, QM/QM’ and QM-in-QM’ methods, focusing on the electronic structure of DFT-based layers and their coupling to and embedding in the environment layer(s).

Particular issues that the organizers would like to see addressed in the workshop:

1) necessary developments for coupling strategies for biological QM/QM and QM/MM simulations

2) how to develop QM/MM boundaries and specialized QM and MM approaches for materials science

3) how to further develop QM/QM’ and QM-in-QM approaches

4) potential & pitfalls of ‘non-standard’ MM methods (DRF, ReaxFF) in multilevel QM/MM methods

The discussion and roadmap are however not restricted to these issues: the organizers will set the scene for free-flowing and constructive discussions on how to further advance the established and emerging multilayer techniques.

The workshop will be considered a success if we can create a roadmap with short-term deliverable goals as well as realistic long-range (5 years) targets to achieve accurate, user-friendly quantum-based simulations of nanoscale systems.

Quasinano acknowledges support from the European Commission's Framework Programme 7, through the Marie Curie Industry-Academic Partnership and Pathways programma (IAPP-GA-2009-251149)