Holomorphic Hartree-Fock Theory and Configuration Interaction

Abstract

We investigate the Hartree-Fock solutions to H2 in a minimal basis. We note the properties of the solutions and their disappearance with geometry and propose a new method, Holomorphic Hartree-Fock theory, where we modify the SCF equations to avoid disappearance of the solutions. We use these solutions as a basis for a non-orthogonal Configuration Interaction to produce a smooth binding curve over a complete range of geometries.

References in corpus (1)

• Global Solutions of Hartree-Fock Theory and their Consequences for Strongly Correlated Quantum Systems

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• Excited-State-Specific Kohn-Sham Formalism for the Asymmetric Hubbard Dimer