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Extension of the search region of pair densities by means of the scaling of the electron coordinates

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Published under licence by IOP Publishing Ltd
, , Citation Katsuhiko Higuchi and Masahiko Higuchi 2012 J. Phys.: Conf. Ser. 400 032019 DOI 10.1088/1742-6596/400/3/032019

1742-6596/400/3/032019

Abstract

We present a scheme for correcting the pair density (PD) to get it close to the ground state one. The search region of PDs is efficiently extended by adding the uniformly-scaled PDs to its elements. The key point is that the search region of PDs is kept within the set of N-representable PDs. The validity of this scheme is confirmed by numerical calculations of neutral neon atom. It is shown that the root-mean-square error of the electron-electron interaction and external potential energies, which can be a benchmark for the error of the PD, is reduced to about two-third without additional heavy calculations.

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10.1088/1742-6596/400/3/032019