Argonne National Laboratory

Upcoming Events

Determining Atomistic Configurations - Experimentally-informed First Principles Computation

Computational Institute Seminar
Maria Chan (NST)
September 26, 2013 12:30PM to 1:30PM
Building 240, Room 5172
Lunch will be provided.

This talk will be broadcast to the University of Chicago, Searle 240A, 5735 S. Ellis Ave.

You may join the broadcast from your location by using Adobe Connect and enter as a guest.

Determining atomistic configurations is the first step to atomistic modeling of materials properties and often the goal of experimental characterization. While a myriad of computational tools have been used to determine, from first principles, thermodynamically stable atomistic configurations, quasi-equilibrium configurations are less explored. In addition, the combined usage of experimental and computational data has great potential for accelerating the determination of atomistic configurations. In this talk, I will discuss various techniques that combine first principles computation and experimental information to determine atomistic configurations, in some cases for non-thermodynamic equilibrium situations.