TY - JOUR
T1 - UNO(ULO) active space for multireference calculations on classical and quantum computers. Revisit to the iron-sulfur complexes
AU - Miyagawa, Koichi
AU - Shoji, Mitsuo
AU - Isobe, Hiroshi
AU - Yamanaka, Shusuke
AU - Kawakami, Takashi
AU - Okumura, Mitsutaka
AU - Yamaguchi, Kizashi
N1 - Funding Information:
This work has been supported by a Grants-in-Aid for scientific research No. 17H06433 (KY) by the Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan. The SY and KY thank Prof. M. Kitagawa in the division of quantum information and quantum biology (QIQB), Osaka University. We also thank a referee for his helpful comments. Numerical calculations have been carried out under the supports of the computational resource of the center for computational sciences (CCS), University of Tsukuba and the research center for computational Sciences, Okazaki, Japan.
Funding Information:
This work has been supported by a Grants-in-Aid for scientific research No. 17H06433 (KY) by the Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan . The SY and KY thank Prof. M. Kitagawa in the division of quantum information and quantum biology (QIQB), Osaka University. We also thank a referee for his helpful comments. Numerical calculations have been carried out under the supports of the computational resource of the center for computational sciences (CCS), University of Tsukuba and the research center for computational Sciences, Okazaki, Japan.
Publisher Copyright:
© 2020 Elsevier B.V.
PY - 2020/5
Y1 - 2020/5
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cplett.2020.137252
DO - 10.1016/j.cplett.2020.137252
M3 - Article
AN - SCOPUS:85080115371
SN - 0009-2614
VL - 746
JO - Chemical Physics Letters
JF - Chemical Physics Letters
M1 - 137252
ER -