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arXiv · 2101.08911

Construction of linearly independent non-orthogonal AGP states

Rishab Dutta·Guo P. Chen·Thomas M. Henderson·Gustavo E. Scuseria
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Abstract

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.

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Rishab Dutta, Guo P. Chen, Thomas M. Henderson, Gustavo E. Scuseria. 2021-03-11. Construction of linearly independent non-orthogonal AGP states. https://doi.org/10.1063/5.0045006

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