Construction of linearly independent non-orthogonal AGP states

We show how to construct a linearly independent set of antisymmetrized geminal power (AGP) states, which allows us to rewrite our recently introduced geminal replacement models as linear combinations of non-orthogonal AGPs. This greatly simplifies the evaluation of matrix elements and permits us to...

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Veröffentlicht in:The Journal of chemical physics 2021-03, Vol.154 (11), p.114112-114112, Article 114112
Hauptverfasser: Dutta, Rishab, Chen, Guo P., Henderson, Thomas M., Scuseria, Gustavo E.
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Sprache:eng
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Zusammenfassung:We show how to construct a linearly independent set of antisymmetrized geminal power (AGP) states, which allows us to rewrite our recently introduced geminal replacement models as linear combinations of non-orthogonal AGPs. This greatly simplifies the evaluation of matrix elements and permits us to introduce an AGP-based selective configuration interaction method, which can reach arbitrary excitation levels relative to a reference AGP, balancing accuracy and cost as we see fit.
ISSN:0021-9606
1089-7690
DOI:10.1063/5.0045006