Abstract
An efficient approach to extending the spatial scale of electronic structure calculations is described in this work. The method is formulated as a combination of the “interacting fragments” concept of Harris [Phys. Rev. B 31, 1770 (1985)] and the divide and conquer (D&C) method of Yang [Phys. Rev. Lett. 66, 1438 (1991); Phys. Rev. A 44, 7823 (1991)], which recognizes the intrinsic locality of electron bonding and is devised to optimize the total electron charge density within an approximate representation of partitioned components. Beginning with a brief review of D&C concepts, we report results from this method using the D&C as an “embedding” method for coupling an atomic cluster to its extended environment. The convergence properties as implemented within the self-consistent partial-wave (SCPW) linear variational method are illustrated through various applications. In particular, results from a study of the adsorption of La atoms at the prism plane of β−Si3N4 demonstrate the practicality of the SCPW using D&C as an embedding technique.
PACS numbers: 71.15.Mb, 31.15.Ew, 31.50.Bc