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Hilbert space multireference coupled cluster tailored by matrix product states.

Identifikátory výsledku

  • Kód výsledku v IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F23%3A00580139" target="_blank" >RIV/61388955:_____/23:00580139 - isvavai.cz</a>

  • Nalezeny alternativní kódy

    RIV/00216208:11310/23:10480047

  • Výsledek na webu

    <a href="https://hdl.handle.net/11104/0348905" target="_blank" >https://hdl.handle.net/11104/0348905</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1063/5.0174461" target="_blank" >10.1063/5.0174461</a>

Alternativní jazyky

  • Jazyk výsledku

    angličtina

  • Název v původním jazyce

    Hilbert space multireference coupled cluster tailored by matrix product states.

  • Popis výsledku v původním jazyce

    In the past decade, the quantum chemical version of the density matrix renormalization group method has established itself as the method of choice for strongly correlated molecular systems. However, despite its favorable scaling, in practice, it is not suitable for computations of dynamic correlation. Several approaches to include that in post-DMRG methods exist, in our group, we focused on the tailored coupled cluster (TCC) approach. This method works well in many situations. However, in exactly degenerate cases (with two or more determinants of equal weight), it exhibits a bias toward the reference determinant representing the Fermi vacuum. Although sometimes it is possible to use a compensation scheme to avoid this bias for energy differences, it is certainly a drawback. In order to overcome this bias of the TCC method, we have developed a Hilbert-space multireference version of tailored CC, which can treat several determinants on an equal footing. We have implemented and compared the performance of three Hilbert-space multireference coupled cluster (MRCC) variants-the state universal one and the Brillouin-Wigner and Mukherjee's state specific ones. We have assessed these approaches on the cyclobutadiene and tetramethyleneethane molecules, which are both diradicals with exactly degenerate determinants at a certain geometry. We have also investigated the sensitivity of the results on the orbital rotation of the highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO) pair, as it is well known that Hilbert-space MRCC methods are not invariant to such transformations.

  • Název v anglickém jazyce

    Hilbert space multireference coupled cluster tailored by matrix product states.

  • Popis výsledku anglicky

    In the past decade, the quantum chemical version of the density matrix renormalization group method has established itself as the method of choice for strongly correlated molecular systems. However, despite its favorable scaling, in practice, it is not suitable for computations of dynamic correlation. Several approaches to include that in post-DMRG methods exist, in our group, we focused on the tailored coupled cluster (TCC) approach. This method works well in many situations. However, in exactly degenerate cases (with two or more determinants of equal weight), it exhibits a bias toward the reference determinant representing the Fermi vacuum. Although sometimes it is possible to use a compensation scheme to avoid this bias for energy differences, it is certainly a drawback. In order to overcome this bias of the TCC method, we have developed a Hilbert-space multireference version of tailored CC, which can treat several determinants on an equal footing. We have implemented and compared the performance of three Hilbert-space multireference coupled cluster (MRCC) variants-the state universal one and the Brillouin-Wigner and Mukherjee's state specific ones. We have assessed these approaches on the cyclobutadiene and tetramethyleneethane molecules, which are both diradicals with exactly degenerate determinants at a certain geometry. We have also investigated the sensitivity of the results on the orbital rotation of the highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO) pair, as it is well known that Hilbert-space MRCC methods are not invariant to such transformations.

Klasifikace

  • Druh

    J<sub>imp</sub> - Článek v periodiku v databázi Web of Science

  • CEP obor

  • OECD FORD obor

    10403 - Physical chemistry

Návaznosti výsledku

  • Projekt

    Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

  • Návaznosti

    I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Ostatní

  • Rok uplatnění

    2023

  • Kód důvěrnosti údajů

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Údaje specifické pro druh výsledku

  • Název periodika

    Journal of Chemical Physics

  • ISSN

    0021-9606

  • e-ISSN

    1089-7690

  • Svazek periodika

    159

  • Číslo periodika v rámci svazku

    22

  • Stát vydavatele periodika

    US - Spojené státy americké

  • Počet stran výsledku

    14

  • Strana od-do

    224115

  • Kód UT WoS článku

    001126141400006

  • EID výsledku v databázi Scopus

    2-s2.0-85179772948