ONETEP

BIOVIA Materials Studio ONETEP is a linear scaling method, meaning the time required for a calculation increases linearly with the number of atoms. This linear scaling approach is a vast improvement over conventional DFT methods, where the time needed for computation increases at a rate of as much as N3 (where N is the total number of atoms). As a result, the program can be used to model systems larger than possible by using conventional DFT.