期刊
PHYSICAL REVIEW LETTERS
卷 89, 期 19, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.89.196803
关键词
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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.
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