ONETEP

ONETEP is a revolutionary quantum mechanics-based program designed specifically for calculations on large systems (>500 atoms). ONETEP brings the accuracy of density functional theory (DFT) to bear on systems such as protein-ligand complexes, grain boundaries, and nanoclusters – systems, which in the past, could only be treated by less accurate, approximate methods.

ONETEP is a linear scaling DFT code, so the time required for a calculation increases linearly with the number of atoms, much more slowly than in conventional DFT approaches. Because of this unique feature, the program can be used to model systems larger than were ever possible before using DFT.

Applications of ONETEP include studies of surface chemistry, the configurations of large molecular systems, and the structure and energetics of nanotubes. ONETEP can also be used to study the properties of defects — vacancies, interstitials, substitution impurities, grain boundaries, and dislocations — in semiconductors and ceramic materials.