From molecular simulations to Computer-Aided Nanodesign™ (CAN)

COMP 266

Gerhard Goldbeck-Wood, gerhard@accelrys.com, Accelrys, 334, Cambridge Science Park, Milton Road, Cambridge, CB40WN, United Kingdom
Computer-aided Nanodesign (CAN) describes the use of modeling, simulation, and informatics to further nanotechnology R&D, building bridges between chemistry and engineering workflows. The presentation will discuss objectives and specific developments taking place in the context of the Accelrys Nanotechnololgy Consortium. These include new tools to construct nanosystems, and a new linear scaling density functional method, called ONETEP [1], which enables precision calculations for thousands of atoms. In the area of bridging scale the Consortium is pursuing multiscale methods that address both length scale (ONETEP and QM/MM) and time-scale: the development of the Learn-on-the-fly (LOTF) [2] method allows moving quantum effect to be treated, e.g. crack propagation. Finally, the definition of engineering properties, and their translation into protocols which can be automated using technologies such as Pipeline Pilot (TM) from Scitegic will be discussed. [1] C.-K. Skylaris, P. D. Haynes, A. A. Mostofi, M. C. Payne, J. Chem. Phys. 122, 084119 (2005) [2] G. Csanyi, T. Albaret, M. C. Payne, A. DeVita, Phys. Rev. Lett. 93, 175503 (2004)