What is it about?
Electron-pair correlations are explicitly used to extract all-electron properties. This is a generalization of anti-symmetrized geminal powers (AGP) and anti-symmetrized strongly-orthogonal products of geminals (SOAPG).
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Why is it important?
The method is highly accurate at a low cost.
Perspectives
Although as presented here the method is nominally still combinatorially expensive, smart approximations can be made to reduce computational complexity while retaining the chemical accuracy. Bond-breaking and other properties with high sensitivity to electron correlation are well described without the need for expert pre-selection of which electron pairs are involved (see SOAPG) or active spaces (e.g., CASSCF). The method is variational and inherently multi-reference based unlike most coupled cluster methods.
Dr Berend C Rinderspacher
US ARL
Read the Original
This page is a summary of: AnAufbau Ansatzfor geminal functional theory, The Journal of Chemical Physics, December 2005, American Institute of Physics,
DOI: 10.1063/1.2133732.
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