Phys. Rev. B 58, 12704–12711 (1998)Canonical purification of the density matrix in electronic-structure theoryReceived 1 May 1998; revised 3 August 1998; published in the issue dated 15 November 1998 Two methods are suggested for performing ground-state electronic-structure calculations within the independent-electron approximation. Both methods involve the purification of a specified initial density matrix, which can be done either canonically (at a fixed electron count Ne) or grand canonically (at a fixed chemical potential μ). Linear system-size scaling is achieved either way, as we illustrate in example tight-binding calculations on carbon nanotubes. © 1998 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.58.12704
DOI:
10.1103/PhysRevB.58.12704
PACS:
71.15.Fv, 71.24.+q
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