Linearized Jastrow-style fluctuations on spin-projected Hartree-Fock

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2013
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American Institute of Physics
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The accurate and efficient description of strong electronic correlations remains an important objective in electronic structure theory. Projected Hartree-Fock theory, where symmetries of the Hamiltonian are deliberately broken and projectively restored, all with a mean-field computational scaling, shows considerable promise in this regard. However, the method is neither size extensive nor size consistent; in other words, the correlation energy per particle beyond broken-symmetry mean field vanishes in the thermodynamic limit, and the dissociation limit of a molecule is not the sum of the fragment energies. These two problems are closely related. Recently, Neuscamman [Phys. Rev. Lett. 109, 203001 (2012)] has proposed a method to cure the lack of size consistency in the context of the antisymmetrized geminal power wave function (equivalent to number-projected Hartree-Fock-Bogoliubov) by using a Jastrow-type correlator in Hilbert space. Here, we apply the basic idea in the context of projected Hartree-Fock theory, linearizing the correlator for computational simplicity but extending it to include spin fluctuations. Results are presented for the Hubbard Hamiltonian and for some simple molecular systems.

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Henderson, Thomas M. and Scuseria, Gustavo E.. "Linearized Jastrow-style fluctuations on spin-projected Hartree-Fock." The Journal of Chemical Physics, 139, no. 23 (2013) American Institute of Physics: https://doi.org/10.1063/1.4848075.

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