Calculation of band structures using wave-function based correlation methods

Elke Pahl

Massey University, Centre of Theoretical Chemistry and Physics, Institute of Fundamental Sciences, Auckland, New Zealand

Here, we will present a local Hamiltonian approach which is designed for the calculation of band structures of extended systems including electron correlation. The key point of this method is the use of local Wannier functions, which allow for solving the electron correlation problem on finite fragments of the whole system and thusfor using very accurate quantum-chemical wave-function based methods. Still, these correlation calculations can easily become too large and further approximations are helpful: One promising approximation is the so-called Frozen Local Hole Approximation FLHA, which has been introduced just recently.

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