Large-Scale DFT Methods for Calculations of Materials with Complex Structures

Large-scale density functional theory (DFT) calculations provide a powerful tool to investigate the atomic and electronic structure of materials with complex structures. This article reviews large-scale DFT calculation method, multi-site support function (MSSF) in CONQUEST code. MSSFs are linear combinations basis functions which belong group atoms local region. The method can reduce computational time while preserving accuracy. accuracy has been assessed for bulk Si, Al, Fe NiO hydrated DNA, demonstrate applicability varied materials. applications on large systems several thousand atoms, have interfaces non-periodic structures, indicate that MSSF is promising precise investigations