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Baldereschi mean value points for three-dimensional Bravais lattices
1Department of Physics, Lancaster University, Lancaster LA1 4YB, United Kingdom.
Abstract:
The Baldereschi point of a crystal is a wavevector in the Brillouin zone (BZ) at which every smooth periodic function of wavevector lies close to its mean value. Although originally introduced in the context of one-electron methods, mean-value points are ideal for explicitly correlated many-electron methods such as quantum Monte Carlo simulations, which can only use a single Bloch wavevector in the BZ of a simulation supercell. We have therefore evaluated and tabulated the Baldereschi mean-value points of all fourteen three-dimensional Bravais lattices.
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