Natural orbital functional for spin-polarized periodic systems

R. Quintero-Monsebaiz, I. Mitxelena, M. Rodríguez-Mayorga, A. Vela, M. Piris

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

© 2019 IOP Publishing Ltd.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.
Original languageEnglish
Article number165501
JournalJournal of Physics Condensed Matter
Volume31
Issue number16
DOIs
Publication statusPublished - 21 Feb 2019
Externally publishedYes

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