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- W2063325635 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 explicitly 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.
- W2063325635 created "2016-06-24" @default.
- W2063325635 creator A5032762987 @default.
- W2063325635 date "2005-09-28" @default.
- W2063325635 modified "2023-09-23" @default.
- W2063325635 title "Implicit infinite lattice summations for real space ab initio correlation methods" @default.
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- W2063325635 doi "https://doi.org/10.1007/s00214-005-0677-5" @default.
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