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Exploring New Construction Schemes for Extended-Hierarchy Configuration-Interaction Wave Functions.

Rugwed A Lokhande1,2, Carlos E V de Moura1,2, Pratiksha B Gaikwad1,2

  • 1Department of Chemistry, University of Florida, Gainesville, Florida 32603, United States.

The Journal of Physical Chemistry. A
|May 12, 2026
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Summary
This summary is machine-generated.

We introduce an extended hierarchy CI (hCI) framework by combining excitation and seniority sectors. This method systematically analyzes how different balances between excitation and seniority impact wave function correlation recovery.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Hierarchy CI (hCI) provides a framework for partitioning Hilbert space.
  • Understanding electron correlation is crucial for accurate quantum chemical calculations.

Purpose of the Study:

  • To propose an extended hierarchy CI (hCI) framework by combining excitation and seniority sectors.
  • To systematically examine the influence of different excitation-seniority balances on correlation recovery.
  • To evaluate novel determinant ordering strategies for compact configuration interaction (CI) expansions.

Main Methods:

  • Defined a generalized hierarchy parameter 'h' = α₁e + α₂s, balancing excitation (e) and seniority (s) contributions.
  • Investigated four distinct partitions: positive slope diagonals (PSDs), negative slope diagonals (NSD), vertical chess horse (VCH), and horizontal chess horse (HCH).
  • Evaluated partition performance on BeH₂ and H₈ dissociation using the STO-6G basis.

Main Results:

  • The efficiency of a partition is contingent on the included excitation-seniority sectors for a given determinant count.
  • PSD/hCI (h=2) effectively captures low-seniority configurations for BeH₂, achieving near-CISDT quality with compact expansions.
  • NSD and HCH partitions recover static correlation more rapidly for H₈ dissociation compared to VCH, which remained inefficient.

Conclusions:

  • The extended hCI (ehCI) framework offers a practical approach to analyze excitation-seniority interactions.
  • Novel determinant ordering strategies can lead to more compact and efficient CI expansions.
  • The choice of partition significantly impacts the recovery of static and dynamic correlation in quantum chemical calculations.