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- W2031054311 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) 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 concepts, we report results from this method using the D 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 $ensuremath{beta}text{ensuremath{-}}{mathrm{Si}}_{3}{mathrm{N}}_{4}$ demonstrate the practicality of the SCPW using D as an embedding technique." @default.
- W2031054311 created "2016-06-24" @default.
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- W2031054311 date "2008-04-08" @default.
- W2031054311 modified "2023-09-26" @default.
- W2031054311 title "Embedded-cluster self-consistent partial-wave method: Extending the spatial scale of electronic structure calculations" @default.
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- W2031054311 doi "https://doi.org/10.1103/physrevb.77.155109" @default.
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