Holomorphic Hartree-Fock theory: an inherently multireference approach

2015/09/03 by Hugh G. A. Burton, Burton, Hugh G. A., Alex J. W. Thom +1 · 2 citations
Biochemistry, Genetics and Molecular Biology · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Fractal and DNA sequence analysis #Nuclear physics research studies #Quantum, superfluid, helium dynamics #physics.chem-ph

paper · pdf · doi:10.48550/arxiv.1509.01179

8 pages, 7 figures

openalex publication_date 2015/09/03 · arxiv created 2015/11/18 · arxiv updated 2015/11/20 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

We investigate the existence of holomorphic Hartree-Fock solutions using a revised SCF algorithm. We use this algorithm to study the Hartree-Fock solutions for H₂ and H₄²⁺ and report the emergence of holomorphic solutions at points of symmetry breaking. Finally, we find these holomorphic solutions for H₄ and use them as a basis for Non-Orthogonal Configuration Interaction at a range of rectangular geometries and show them to produce energies in good agreement with Full Configuration Interaction.

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