Embedded-cluster self-consistent partial-wave method: Extending the spatial scale of electronic structure calculations

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