Phys. Rev. B 59, 5441–5451 (1999)Ab initio calculation of ε2(ω) including the electron-hole interaction: Application to GaN and CaF2Received 3 September 1998; published in the issue dated 15 February 1999 We present a computationally efficient first-principles scheme to calculate ε2(ω) for crystalline insulators, including the electron-hole interaction. The effective Hamiltonian for electron-hole pairs contains both the exchange and direct parts of this interaction. An iterative scheme is used in which the ω moments of ε2(ω) are computed by repeated action of the Hamiltonian on electron-hole pair states. The scheme is applied to two insulators where there are significant experimental uncertainties in their ultraviolet optical properties: GaN and CaF2. © 1999 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.59.5441
DOI:
10.1103/PhysRevB.59.5441
PACS:
78.20.Bh, 71.35.-y, 71.10.-w
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