Density kernel optimization in the ONETEP code

摘要: ONETEP is a linear scaling code for performing first-principles total energy calculations within density-functional theory (DFT). The method based on the density-matrix formulation of DFT and involves iterative minimization with respect to set local orbitals density kernel. An overview given kernel optimization methods proposed in literature implemented ONETEP, focusing particular constraints compatibility, idempotency normalization that must be applied. A locating chemical potential which may useful applying constraint analysing electronic structure near Fermi level.