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33748294542
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note
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28 Core electrons are replaced by Troullier-Martins pseudopotentials, and the valence electron wave functions are expanded in plane waves with an energy cutoff at 40 hartrees.
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30
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33748326104
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note
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A similar scaling was also found in ref 11.
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31
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33748321157
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note
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2 bonded materials is usually underestimated by density-functional theory. The interaction contains two components: the first stems from the weak overlap of orbitals of neighboring sheets and is well described within DFT. The second contribution is due to van der Waals interaction and is completely neglected in the LDA (and equally poorly described by most other common exchange-correlation functionals). Proper inclusion of van der Waals effects would probably increase further the difference between sheet and bulk frequencies.
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