Abstract

Calculations of rare events of atomic scale processes in materials

Graeme Henkelman
University of Texas at Austin
Department of Chemistry

The performance of active materials in energy applications are typically governed by rare events. Diffusion in Li-ion batteries and bond breaking reactions at catalytic surfaces are examples of processes which occur on a time scale which can not be accessed by direct molecular dynamics. I will talk about several strategies for calculating the rate and mechanism of these rare events.