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• W2891990529 startingPage "37002" @default.
• W2891990529 abstract "It is important to accurately predict the band gaps of crystals, including organic crystals, with low computational cost. Despite the significant underestimation of the crystal band gap by the density functional theory (DFT), a recently proposed Wannier-Koopmans method (WKM) based on DFT calculations seems to yield accurate band gaps for a wide class of materials including common semiconductors, alkali halides and 2D materials. It is nevertheless important to test the limit of WKM, in particular in systems with unique characteristics. In this work, we apply the WKM to 10 organic small molecule crystals and find that the WKM calculated band gaps agree well with GW results. We also introduce a new way to calculate the Wannier functions in the WKM calculations." @default.
• W2891990529 created "2018-09-27" @default.
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• W2891990529 date "2018-09-04" @default.
• W2891990529 modified "2023-10-14" @default.
• W2891990529 title "Wannier-Koopmans method calculations of organic molecule crystal band gaps" @default.
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• W2891990529 doi "https://doi.org/10.1209/0295-5075/123/37002" @default.
• W2891990529 hasPublicationYear "2018" @default.
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