Size dependent electronic properties of silicon quantum dots-An analysis with hybrid, screened hybrid and local density functional theory
作者： D. Gabay , X. Wang , V. Lomakin , A. Boag , M. Jain
DOI: 10.1016/J.CPC.2017.08.005
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摘要: Abstract We use an efficient projection scheme for the Fock operator to analyze size dependence of silicon quantum dots (QDs) electronic properties. compare behavior hybrid, screened hybrid and local density functionals as a function dot up ∼ 800 atoms volume 20 nm 3 . This allows comparing calculations experimental results over wide range QD sizes. demonstrate dependent band gap, states, ionization potential HOMO level shift after ionization. also how Graphical Processing Units (GPUs) can further accelerate such calculations.
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