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- W2953247809 abstract "We suggest a local wave function based ab initio correlation method for infinite periodic systems, which can describe both the near range as well as the long range correlation effects coherently in the same scheme. Specifically, this work introduces a formalism which allows to describe the long range polarization cloud around a quasi particle in a solid explicitly in the formalism of local wave function based ab initio descriptions. To this end we reformulate the infinite lattice summation underlying the quantum chemistry formula to second order in a closed analytic form employing the elliptic theta function of the third kind. All formulas and manipulations are developed explicitely in full detail and a first numeric example demonstrates the principle idea. Good results for the long range polarization effects in LiH and LiF are found in agreement with earlier estimates." @default.
- W2953247809 created "2019-06-27" @default.
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- W2953247809 date "2005-05-04" @default.
- W2953247809 modified "2023-09-27" @default.
- W2953247809 title "Implicit infinite lattice summations for real space ab initio correlation methods" @default.
- W2953247809 hasPublicationYear "2005" @default.
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