Talk on Tuesday at 16:30

CLuster Expansion in Atomic Simulation Environment (CLEASE)

Jin Hyun Chang1 and David Kleiven2
1Technical University of Denmark, Denmark
2Norwegian University of Science and Technology, Norway

Materials exhibiting a substitutional disorder are becoming more important for many scientific and technological sectors. Cluster expansion (CE) is capable of mapping the first-principles calculation results on to a Hamiltonian, which is much faster to evaluate. We have implemented the CE method in the CLEASE code, which is both versatile and user-friendly. CLEASE automates the cumbersome setup and construction procedure of CE while giving the users the flexibility to analyze many types of materials. In this talk, I will demonstrate how one can use CLEASE with an emphasis on the recently implemented Graphical User Interface (GUI), which minimizes the scripting effort from the users.

  1. J. H. Chang et al., J. Phys.: Condens. Matter 31, 325901 (2019). doi:10.1088/1361-648X/ab1bbc