CE Screen: an energy-based structure selection method

Abstract: We have developed a method to improve the doping computation efficiency, this method is based on first principles calculations and cluster expansion. First principles codes produce highly accurate total energies and optimized geometries for any given structure. Cluster expansion method constructs a cluster expansion using partial first principles results and computes the energies for other structures derived from a parent lattice. Using this method, energies for multiple doping structures can be predicted quickly without series of first principles calculations. This method has been packaged into a tool named as CE Screen and integrated into MatCloud (A high-throughput first principles calculation platform). This makes the tool simple and easy for all the users.