Projected Quasiparticle Theory for Molecular Electronic Structure

Details Projected Quasiparticle Theory for Molecular Electronic Structure Projected Quasiparticle Theory for Molecular Electronic Structure

2011-06-06

arxiv.org/abs/1106.0956v2

J. Chem. Phys. 135, 124108 (2011)

Physics

Condensed Matter

Strongly Correlated Electrons

Scientific paper

10.1063/1.3643338

We derive and implement symmetry-projected Hartree-Fock-Bogoliubov (HFB) equations and apply them to the molecular electronic structure problem. All symmetries (particle number, spin, spatial, and complex conjugation) are deliberately broken and restored in a self-consistent variation-after-projection approach. We show that the resulting method yields a comprehensive black-box treatment of strong correlations with effective one-electron (mean-field) computational cost. The ensuing wave function is of multireference character and permeates the entire Hilbert space of the problem. The energy expression is different from regular HFB theory but remains a functional of an independent quasiparticle density matrix. All reduced density matrices are expressible as an integration of transition density matrices over a gauge grid. We present several proof-of-principle examples demonstrating the compelling power of projected quasiparticle theory for electronic structure theory.

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