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Quantum Monte Carlo Calculations of Nanostructure Optical Gaps: Application to Silicon Quantum Dots

2002; American Physical Society; Volume: 89; Issue: 19 Linguagem: Inglês

10.1103/physrevlett.89.196803

1092-0145

Andrew Williamson, Jeffrey C. Grossman, Randolph Q. Hood, Aaron Puzder, Giulia Galli,

Semiconductor Quantum Structures and Devices

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.