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The Papers of Messrs. Baldereschi, Monkhorst and Pack.

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K-point sampling is an important part of electronic structure calculations in periodic systems. This seminar will discuss the concepts behind k-point sampling, as described in the papers : A. Baldereschi “Mean-Value Point in the Brillouin Zone”, Phys. Rev. B, 7, 12, 5212 and H. J. Monkhorst and J. D. Pack “Special points for Brillouin-zone integration” Phys. Rev. B, 13, 5188. These techniques will be compared using the CASTEP plane-wave DFT code.

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