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Friday 08 February 2008, 16:00-16:30
The Papers of Messrs. Baldereschi, Monkhorst and Pack.
- đ¤ Speaker: Andrew Morris, TCM
- đ Date & Time: Friday 08 February 2008, 16:00 - 16:30
- đ Venue: TCM Seminar Room, Cavendish Laboratory
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James Kermode
Abstract
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.
Series This talk is part of the TCM Journal Club series.
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