UNO(ULO) active space for multireference calculations on classical and quantum computers. Revisit to the iron-sulfur complexes

Koichi Miyagawa, Mitsuo Shoji, Hiroshi Isobe, Shusuke Yamanaka, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

Research output: Contribution to journalArticle

Abstract

The seamless continuation from single reference (SR) broken-symmetry (BS) to multi-reference (MR) methods such as the density matrix renormalization group (DMRG) was revisited to elucidate natural orbitals (UNO) and their occupation numbers for iron-sulfur clusters such as P- and FeMoco clusters in nitrogenase. Fractional occupation numbers of UNO for these clusters by SR-BS were consistent with those of open-shell orbitals by MR-DMRG, supporting the UNO-CI calculations of large Fe-S clusters on classical and quantum computers.

Original languageEnglish
Article number137252
JournalChemical Physics Letters
Volume746
DOIs
Publication statusPublished - May 2020

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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