A novel extremely localized molecular orbitals based technique for the one-electron density matrix computation

Abstract

The ‘nearsightedness’ of electronic structure is an underlying principle in many of the linear scaling methods recently developed to study large systems. Among them, there are strategies based on the transfer of orbitals strictly localized on molecular fragments, such as the extremely localized molecular orbitals (ELMOs). Unfortunately, due to the non-orthogonal nature of these orbitals, the density matrix calculation is computationally demanding, so preventing a straightforward application to very large molecules. In this Letter, we show how this problem can be overcome by a proper application of the ‘Divide and Conquer’ strategy to the ELMO approach.