Near-Linear Scaling in DMRG-Based Tailored Coupled Clusters: An Implementation of DLPNO-TCCSD and DLPNO-TCCSD(T)Click to copy article linkArticle link copied!
- Jakub LangJakub LangJ. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejškova 3, 18223 Prague 8, Czech RepublicFaculty of Sciences, Charles University, Albertov 6, 128 00 Prague 2, Czech RepublicMore by Jakub Lang
- Andrej AntalíkAndrej AntalíkJ. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejškova 3, 18223 Prague 8, Czech RepublicFaculty of Mathematics and Physics, Charles University, Ke Karlovu 3, 12116 Prague 2, Czech RepublicMore by Andrej Antalík
- Libor VeisLibor VeisJ. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejškova 3, 18223 Prague 8, Czech RepublicMore by Libor Veis
- Jan BrandejsJan BrandejsJ. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejškova 3, 18223 Prague 8, Czech RepublicFaculty of Mathematics and Physics, Charles University, Ke Karlovu 3, 12116 Prague 2, Czech RepublicMore by Jan Brandejs
- Jiří BrabecJiří BrabecJ. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejškova 3, 18223 Prague 8, Czech RepublicMore by Jiří Brabec
- Örs LegezaÖrs LegezaStrongly Correlated Systems “Lendület” Research group, Wigner Research Centre for Physics, H-1525 Budapest, HungaryMore by Örs Legeza
- Jiří Pittner*Jiří Pittner*(J.P.) Email: [email protected]J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejškova 3, 18223 Prague 8, Czech RepublicMore by Jiří Pittner
Abstract

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.
Cited By
Smart citations by scite.ai include citation statements extracted from the full text of the citing article. The number of the statements may be higher than the number of citations provided by ACS Publications if one paper cites another multiple times or lower if scite has not yet processed some of the citing articles.
This article is cited by 16 publications.
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
Article Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.
Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.
The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated.