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