International Journal of Quantum Chemistry · 2020 · 12 citations · 51 references
Natural SciencesChemistryPhysicsPhysical ChemistryQuantum ChemistryQuantum MechanicsAb Initio MethodsApproximation MethodsComputational Quantum ChemistryElectron CorrelationHartree-fock TheoryMolecular Orbital TheoryAtomic ModelsBethe AnsatzBethe TheoryHartree-fock ApproximationHartree-fock EnergyQuantum Chemical Modeling
Abstract Eigenvectors of a Hamiltonian solvable by a Bethe ansatz (BA) are employed as a variational trial wavefunction for electrons. Energy expressions are developed showcasing the methods of BA. Numerical results are presented for atomic systems as well as molecular dissociations, which are numerically identical with the restricted Hartree‐Fock (HF) results. The present contribution serves as a bridge between HF and other BA wavefunctions to be employed as mean‐field methods for strongly correlated electrons.
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A Simplex Method for Function Minimization
J. A. Nelder, R. Mead · The Computer Journal · 1965 · 28.9K citations