Phys. Rev. Lett. 89, 196803 (2002) [4 pages]Quantum Monte Carlo Calculations of Nanostructure Optical Gaps: Application to Silicon Quantum DotsReceived 18 April 2002; published 22 October 2002 Quantum Monte Carlo (QMC) calculations of the optical gaps of silicon quantum dots ranging in size from 0 to 1.5 nm are presented. These QMC results are used to examine the accuracy of density functional (DFT) and empirical pseudopotential based calculations. The GW approximation combined with a solution of the Bethe-Salpeter equation performs well but is limited by its scaling with system size. Optical gaps predicted by DFT vary by 1–2 eV depending on choice of functional. Corrections introduced by the time dependent formalism are found to be minimal in these systems. © 2002 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.89.196803
DOI:
10.1103/PhysRevLett.89.196803
PACS:
73.22.-f, 02.70.Ss
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