Lijun Xu and Rye Terrell
A common problem in theoretical chemistry, condensed matter physics and materials science is the calculation of the time evolution of an atomic scale system where, for example, chemical reactions and/or diffusion occur. Generally the events of interest are quite rare (many orders of magnitude slower than the vibrational movements of the atoms), and therefore direct simulations, tracking every movement of the atoms, would take thousands of years of computer calculations on the fastest present day computer before a single event of interest can be expected to occur, hence the name EON, which is an immeasurable period of time.
The Henkelman research group is interested in calculating the long time dynamics of systems. We have developed a method for doing this through distributed computing tions) where a server sends out small data packets for calculation to clients, e.g. over the internet. So, instead of the entire calculation being done on a single processor, it is done on many client computers worldwide. After finishing it's calculation, each client computer sends it's results back to the server, which summarizes the results and sends out more jobs.
Visit the EON website to find out more.
ReferencesLijun Xu and Graeme Henkelman, Adaptive kinetic Monte Carlo for first-principles accelerated dynamics, J. Chem. Phys. 129, 114104 (2008).
G. Henkelman and H. Jónsson, Multiple time scale simulations of metal crystal growth reveal importance of multi-atom surface processes, Phys. Rev. Lett., 90, 116101, (2003).