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Raúl Quintero Monsebaiz

CINVESTAV

Spin polarized Natural Orbital functional theory

Within Natural Orbital Functional Theory a spin-uncompensated formulation for an independent pair approach PNOF5[1][2] and an interacting pair model PNOF7[3][4] was proposed, each one of these functionals fulfills the basic properties of the first- and second-order reduced density matrices. The spin symmetry also is accomplished taking into account the conservation of the total spin. A benchmarking was made using the one dimensional Hubbard Model with periodic boundary conditions[5], the spin-polarized functionals show the correct description of strong-correlation effects.

[1] M. Piris, X. Lopez, F. Ruipérez, J. M. Matxain, and J. M. Ugalde, J. Chem. Phys. 134, 164102 (2011).

[2] M. Piris, J. M. Matxain, and X. Lopez, J. Chem. Phys. 139, 234109 (2013).

[3] M. Piris, Phys. Rev. Lett. 119, 063002 (2017).

[4] I. Mitxelena, M. Rodríguez-Mayorga, and M. Piris, Eur. Phys. J. B91, 109 (2018).

[5] R Quintero, I. Mixtelena,M. Rodriguez,A. Vela, M. Piris, J. Phys: Condens Matter, (2019)

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