Natural orbital functional theory is considered for systems with one or more unpaired electrons. An extension of the Piris natural orbital functional (PNOF) based on electron pairing approach is presented, specifically, we extend the independent pair model, PNOF5, and the interactive pair model PNOF7 to describe spin-uncompensated systems. An explicit form for the two-electron cumulant of high-spin cases is only taken into account, so that singly occupied orbitals with the same spin are solely considered. The rest of the electron pairs with opposite spins remain paired. The reconstructed two-particle reduced density matrix fulfills certain N-representability necessary conditions, as well as guarantees the conservation of the total spin. The theory is applied to model systems with strong non-dynamic (static) electron correlation, namely, the one-dimensional Hubbard model with periodic boundary conditions and hydrogen rings. For the latter, PNOF7 compares well with exact diagonalization results so the model presented here is able to provide a correct description of the strong-correlation effects.Natural orbital functional theory is considered for systems with one or more unpaired electrons. An extension of the Piris natural orbital functional (PNOF) based on electron pairing approach is presented, specifically, we extend the independent pair model, PNOF5, and the interactive pair model PNOF7 to describe spin-uncompensated systems. An explicit form for the two-electron cumulant of high-spin cases is only taken into account, so that singly occupied orbitals with the same spin are solely considered. The rest of the electron pairs with opposite spins remain paired. The reconstructed two-particle reduced density matrix fulfills certain N-representability necessary conditions, as well as guarantees the conservation of the total spin. The theory is applied to model systems with strong non-dynamic (static) electron correlation, namely, the one-dimensional Hubbard model with periodic boundary conditions and hydrogen rings. For the latter, PNOF7 compares well with exact diagonalization results so the model presented here is able to provide a correct description of the strong-correlation effects.

arXiv:1901.06942Journal of Physics Condensed MatterJan 23, 20198 citations

Exotic spin, charge and pairing correlations of the two-dimensional doped Hubbard model: A symmetry-entangled mean-field approach

Olivier Juillet, Raymond Frésard

Intertwining of spin, charge, and pairing correlations in the repulsive two-dimensional Hubbard model is shown through unrestricted variational calculations, with projected wave functions free of symmetry breaking. A crossover from incommensurate antiferromagnetism to stripe order naturally emerges in the hole-doped region when increasing the on-site coupling. Although effective attractive pairing interactions are identified, they are strongly fragmented in several modes including $d$ -wave pairing and more exotic channels related to an underlying stripe. We demonstrate that the entanglement of a mean-field wave function by symmetry restoration can largely account for interaction effects, and that our approach is exact for a two-site cluster.Intertwining of spin, charge, and pairing correlations in the repulsive two-dimensional Hubbard model is shown through unrestricted variational calculations, with projected wave functions free of symmetry breaking. A crossover from incommensurate antiferromagnetism to stripe order naturally emerges in the hole-doped region when increasing the on-site coupling. Although effective attractive pairing interactions are identified, they are strongly fragmented in several modes including $d$-wave pairing and more exotic channels related to an underlying stripe. We demonstrate that the entanglement of a mean-field wave function by symmetry restoration can largely account for interaction effects, and that our approach is exact for a two-site cluster.

arXiv:1208.6277Physical Review BMar 25, 201310 citations

Antiferromagnetism and pairing symmetries in two-dimensional t–J model

Tsutomu Watanabe, Hisatoshi Yokoyama, Kenji Kobayashi

Physica C SuperconductivityJan 5, 20103 citations

Kinetic energy driven pairing

Thomas Maier, Mark Jarrell, Alexandru Macridin +1 more

Pairing occurs in conventional superconductors through a reduction of the electronic potential energy accompanied by an increase in kinetic energy, indicating that the transition is driven by a pairing potential. In the underdoped cuprates, optical experiments show that pairing is driven by a reduction of the electronic kinetic energy. Using the Dynamical Cluster Approximation we study the nature of superconductivity in a microscopic model of the cuprates, the two-dimensional Hubbard model. We find that pairing is indeed driven by the kinetic energy and that superconductivity evolves from an unconventional, spin-charge separated state, consistent with the RVB model of high-temperature superconductors.Pairing occurs in conventional superconductors through a reduction of the electronic potential energy accompanied by an increase in kinetic energy, indicating that the transition is driven by a pairing potential. In the underdoped cuprates, optical experiments show that pairing is driven by a reduction of the electronic kinetic energy. Using the Dynamical Cluster Approximation we study the nature of superconductivity in a microscopic model of the cuprates, the two-dimensional Hubbard model. We find that pairing is indeed driven by the kinetic energy and that superconductivity evolves from an unconventional, spin-charge separated state, consistent with the RVB model of high-temperature superconductors.

arXiv:cond-mat/0211298Nov 14, 20020 citations

Pairing correlation of t-J type models studied by the power-Lanczos method

C. T. Shih, Yibing Chen, T. K. Lee

Physica C SuperconductivityNov 1, 20000 citations

d

-wave pairing and more exotic channels related to an underlying stripe. We demonstrate that the entanglement of a mean-field wave function by symmetry restoration can largely account for interaction effects, and that our approach is exact for a two-site cluster.