An Embedded Cluster Self-Consistent Partial Wave Method using Divide and Conquer

Journal Article · Tue Apr 01 00:00:00 EDT 2008 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.77.155109· OSTI ID:929785

Averill, Frank ^[1]; Painter, Gayle S ^[1]

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1. ORNL

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 [J. Harris, Phys. Rev. B 31, 1770 (1985)] and the D&C method of Yang [W. Yang, Phys. Rev. Lett. 66, 1438 (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 new 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 linear variational method (SCPW) are illustrated through various applications. In particular, results from a study of the adsorption of La atoms at the prism plane of -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

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 929785
• Journal Information: Physical Review B, Vol. 77, Issue 15
• Country of Publication: United States
• Language: English