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Center for Nonlinear Studies |
The atomic cluster expansion (ACE) provides a general, complete and numerically efficient representation of local atomic environments. I will introduce ACE and show recent applications to modeling atomic interactions. As the expansion is general, it is applicable to a wide variety of different materials and I will give examples for sp-valent semiconductors and d-valent transition metals, including magnetic iron. I will further discuss the accuracy and computational expense of ACE and compare to other methods. The efficiency of ACE means that phase diagrams can be obtained from atomistic simulations directly. I will then show that ACE can be fitted with little user interference, so that parameterisations for many different materials can be obtained quickly. I will end with an outlook on ACE for message passing networks and electronic structure representations.
Bio: Ralf Drautz is a Professor at Ruhr-University Bochum, Germany and managing director of the Interdisciplinary Centre for Advanced Materials Simulation (ICAMS). He works on atomistic modelling and simulation of materials with a focus on the development of interatomic potentials. Ralf's PhD project was at Max Planck Institute for metals research, Stuttgart, followed by a one year stay at the University of Texas at Austin, where he worked with Juan Miguel Sanchez. He then moved to Oxford in 2003 to work with David Pettifor on the development of bond-order potentials. In 2008 he was appointed as the first director of ICAMS.
Host: Marc Cawkwell