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Near-Linear Scaling in DMRG-Based Tailored Coupled Clusters: An Implementation of DLPNO-TCCSD and DLPNO-TCCSD(T)
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    Near-Linear Scaling in DMRG-Based Tailored Coupled Clusters: An Implementation of DLPNO-TCCSD and DLPNO-TCCSD(T)
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    • Jakub Lang
      Jakub Lang
      J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejškova 3, 18223 Prague 8, Czech Republic
      Faculty of Sciences, Charles University, Albertov 6, 128 00 Prague 2, Czech Republic
      More by Jakub Lang
    • Andrej Antalík
      Andrej Antalík
      J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejškova 3, 18223 Prague 8, Czech Republic
      Faculty of Mathematics and Physics, Charles University, Ke Karlovu 3, 12116 Prague 2, Czech Republic
    • Libor Veis
      Libor Veis
      J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejškova 3, 18223 Prague 8, Czech Republic
      More by Libor Veis
    • Jan Brandejs
      Jan Brandejs
      J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejškova 3, 18223 Prague 8, Czech Republic
      Faculty of Mathematics and Physics, Charles University, Ke Karlovu 3, 12116 Prague 2, Czech Republic
      More by Jan Brandejs
    • Jiří Brabec
      Jiří Brabec
      J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejškova 3, 18223 Prague 8, Czech Republic
    • Örs Legeza
      Örs Legeza
      Strongly Correlated Systems “Lendület” Research group, Wigner Research Centre for Physics, H-1525 Budapest, Hungary
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    • Jiří Pittner*
      Jiří Pittner
      J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejškova 3, 18223 Prague 8, Czech Republic
      *(J.P.) Email: [email protected]
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    Journal of Chemical Theory and Computation

    Cite this: J. Chem. Theory Comput. 2020, 16, 5, 3028–3040
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    https://doi.org/10.1021/acs.jctc.0c00065
    Published April 10, 2020
    Copyright © 2020 American Chemical Society

    Abstract

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    We present a new implementation of density matrix renormalization group based tailored coupled clusters method (TCCSD), which employs the domain-based local pair natural orbital approach (DLPNO). Compared to the previous local pair natural orbital (LPNO) version of the method, the new implementation is more accurate, offers more favorable scaling, and provides more consistent behavior across the variety of systems. On top of the singles and doubles, we include the perturbative triples correction (T), which is able to retrieve even more dynamic correlation. The methods were tested on three systems: tetramethyleneethane, oxo-Mn(Salen), and iron(II)–porphyrin model. The first two were revisited to assess the performance with respect to LPNO-TCCSD. For oxo-Mn(Salen), we retrieved between 99.8 and 99.9% of the total canonical correlation energy which is an improvement of 0.2% over the LPNO version in less than 63% of the total LPNO runtime. Similar results were obtained for iron(II)–porphyrin. When the perturbative triples correction was employed, irrespective of the active space size or system, the obtained energy differences between two spin states were within the chemical accuracy of 1 kcal/mol using the default DLPNO settings.

    Copyright © 2020 American Chemical Society

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    This article is cited by 16 publications.

    1. Jakub Višňák, Jan Brandejs, Mihály Máté, Lucas Visscher, Örs Legeza, Jiří Pittner. DMRG-Tailored Coupled Cluster Method in the 4c-Relativistic Domain: General Implementation and Application to the NUHFI and NUF3 Molecules. Journal of Chemical Theory and Computation 2024, 20 (20) , 8862-8875. https://doi.org/10.1021/acs.jctc.4c00641
    2. Robin Feldmann, Maximilian Mörchen, Jakub Lang, Michał Lesiuk, Markus Reiher. Complete Active Space Iterative Coupled Cluster Theory. The Journal of Physical Chemistry A 2024, 128 (40) , 8615-8627. https://doi.org/10.1021/acs.jpca.4c02316
    3. Robin Feldmann, Markus Reiher. Renormalized Internally Contracted Multireference Coupled Cluster with Perturbative Triples. Journal of Chemical Theory and Computation 2024, 20 (16) , 7126-7143. https://doi.org/10.1021/acs.jctc.4c00679
    4. Maximilian Scheurer, Gian-Luca R. Anselmetti, Oumarou Oumarou, Christian Gogolin, Nicholas C. Rubin. Tailored and Externally Corrected Coupled Cluster with Quantum Inputs. Journal of Chemical Theory and Computation 2024, 20 (12) , 5068-5093. https://doi.org/10.1021/acs.jctc.4c00037
    5. Yifan Cheng, Haibo Ma. Renormalized-Residue-Based Multireference Configuration Interaction Method for Strongly Correlated Systems. Journal of Chemical Theory and Computation 2024, 20 (5) , 1988-2009. https://doi.org/10.1021/acs.jctc.3c01247
    6. Yihe Xu, Yifan Cheng, Yinxuan Song, Haibo Ma. New Density Matrix Renormalization Group Approaches for Strongly Correlated Systems Coupled with Large Environments. Journal of Chemical Theory and Computation 2023, 19 (15) , 4781-4795. https://doi.org/10.1021/acs.jctc.2c01316
    7. Yifan Cheng, Zhaoxuan Xie, Haibo Ma. Post-Density Matrix Renormalization Group Methods for Describing Dynamic Electron Correlation with Large Active Spaces. The Journal of Physical Chemistry Letters 2022, 13 (3) , 904-915. https://doi.org/10.1021/acs.jpclett.1c04078
    8. Aleksandra Leszczyk, Mihály Máté, Örs Legeza, Katharina Boguslawski. Assessing the Accuracy of Tailored Coupled Cluster Methods Corrected by Electronic Wave Functions of Polynomial Cost. Journal of Chemical Theory and Computation 2022, 18 (1) , 96-117. https://doi.org/10.1021/acs.jctc.1c00284
    9. Eugenio Vitale, Ali Alavi, Daniel Kats. FCIQMC-Tailored Distinguishable Cluster Approach. Journal of Chemical Theory and Computation 2020, 16 (9) , 5621-5634. https://doi.org/10.1021/acs.jctc.0c00470
    10. Luca Erhart, Yuichiro Yoshida, Viktor Khinevich, Wataru Mizukami. Coupled cluster method tailored with quantum computing. Physical Review Research 2024, 6 (2) https://doi.org/10.1103/PhysRevResearch.6.023230
    11. Ondřej Demel, Jan Brandejs, Jakub Lang, Jiří Brabec, Libor Veis, Örs Legeza, Jiří Pittner. Hilbert space multireference coupled cluster tailored by matrix product states. The Journal of Chemical Physics 2023, 159 (22) https://doi.org/10.1063/5.0174461
    12. Simen Kvaal. Three Lagrangians for the complete-active space coupled-cluster method. The Journal of Chemical Physics 2023, 158 (24) https://doi.org/10.1063/5.0148988
    13. Aleksandra Leszczyk, Tibor Dome, Paweł Tecmer, Dariusz Kedziera, Katharina Boguslawski. Resolving the π-assisted U–N σ f -bond formation using quantum information theory. Physical Chemistry Chemical Physics 2022, 24 (35) , 21296-21307. https://doi.org/10.1039/D2CP03377A
    14. Haibo Ma, Ulrich Schollwöck, Zhigang Shuai. Post-density matrix renormalization group. 2022, 189-246. https://doi.org/10.1016/B978-0-323-85694-2.00009-7
    15. Abhishek Khedkar, Michael Roemelt. Modern multireference methods and their application in transition metal chemistry. Physical Chemistry Chemical Physics 2021, 11 https://doi.org/10.1039/D1CP02640B
    16. Andrej Antalík, Dana Nachtigallová, Rabindranath Lo, Mikuláš Matoušek, Jakub Lang, Örs Legeza, Jiří Pittner, Pavel Hobza, Libor Veis. Ground state of the Fe( ii )-porphyrin model system corresponds to quintet: a DFT and DMRG-based tailored CC study. Physical Chemistry Chemical Physics 2020, 22 (30) , 17033-17037. https://doi.org/10.1039/D0CP03086D

    Journal of Chemical Theory and Computation

    Cite this: J. Chem. Theory Comput. 2020, 16, 5, 3028–3040
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jctc.0c00065
    Published April 10, 2020
    Copyright © 2020 American Chemical Society

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