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J Chem Phys. 2009 Sep 28;131(12):121102. doi: 10.1063/1.3237029.

Strong correlations via constrained-pairing mean-field theory.

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  • 1Department of Chemistry, Rice University, Houston, Texas 77005, USA.

Abstract

We present a mean-field approach for accurately describing strong correlations via electron number fluctuations and pairings constrained to an active space. Electron number conservation is broken and correct only on average, but both spin and spatial symmetries are preserved. Optimized natural orbitals and occupations are determined by diagonalization of a mean-field Hamiltonian. This constrained-pairing mean-field theory (CPMFT) yields a two-particle density matrix ansatz that exclusively describes strong correlations. We demonstrate CPMFT accuracy with applications to the metal-insulator transition of large hydrogen clusters and molecular dissociation curves.

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