Large-scale DFT Calculations with the CONQUEST Code

摘要

We show our recent theoretical studies using our linear-scaling DFT code CONQUEST. The code is efficient on massively parallel computers and has an ability to treat the systems containing more than ten thousands of atoms. We overview our recent studies on DNA systems and nano-structured Ge 3D islands on Si(OOl). For the latter system, we have succeeded in employing DFT structure optimization on the systems containing more than 20,000 atoms.