Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

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Towards a reliable and efficient description of electron correlation effects in large molecules: embedding pCCD-type methods

2019/33/B/ST4/02114

Keywords:

quantum chemistry embedding electron correlation coupled cluster theory with optimized orbitals WFT-in-DFT pCCD AP1roG geminals orbital entanglement

Descriptors:

  • ST4_004:
  • ST2_007:

Panel:

ST4 - Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development

Host institution :

Uniwersytet Mikołaja Kopernika w Toruniu, Wydział Fizyki, Astronomii i Informatyki Stosowanej

woj. kujawsko-pomorskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr hab. Paweł Tecmer 

Number of co-investigators in the project: 3

Call: OPUS 17 - announced on 2019-03-15

Amount awarded: 516 860 PLN

Project start date (Y-m-d): 2020-04-01

Project end date (Y-m-d): 2025-03-31

Project duration:: 60 months (the same as in the proposal)

Project status: Project completed

Project description

Download the project description in a pdf file

Note - project descriptions were prepared by the authors of the applications themselves and placed in the system in an unchanged form.

Information in the final report

  • Publication in academic press/journals (18)
  1. Accelerating Pythonic Coupled-Cluster Implementations: A Comparison Between CPUs and GPUs
    Authors:
    M. H. Kriebel, M. Gałyńska, A. Leszczyk, P. Tecmer, K. Boguslawski
    Academic press:
    J. Chem. Theory Comput. (rok: 2024, tom: 20, strony: 1130-1142), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jctc.3c01110 - link to the publication
  2. Reexamination of the ground-state Born-Oppenheimer Yb2 potential
    Authors:
    G. Visentin, A. Buchachenko, P. Tecmer
    Academic press:
    Phys. Rev. B (rok: 2021, tom: 104, strony: 52807), Wydawca: APS
    Status:
    Published
    DOI:
    10.1103/physreva.104.052807 - link to the publication
  3. Multi-reference ab initio calculations of Hg spectral data and analysis of magic and zero-magic wavelengths
    Authors:
    A. Gogyan, P. Tecmer, M. Zawada
    Academic press:
    Opt. Express (rok: 2021, tom: 29, strony: 8654-8665), Wydawca: OSA
    Status:
    Published
    DOI:
    10.1364/OE.416106 - link to the publication
  4. Reexamination of the ground-state Born-Oppenheimer Yb2 potential
    Authors:
    G. Visentin, A. Buchachenko, P. Tecmer
    Academic press:
    Phys. Rev. B (rok: 2021, tom: 104, strony: 52807), Wydawca: APS
    Status:
    Published
    DOI:
    10.1103/physreva.104.052807 - link to the publication
  5. Pythonic Black-box Electronic Structure Tool (PyBEST). An open-source Python platform for electronic structure calculations at the interface between chemistry and physics
    Authors:
    . Boguslawski, A. Leszczyk. A. Nowak, F. Brzęk, P. S. Żuchowski, D. Kędziera, P. Tecmer
    Academic press:
    Comp. Phys. Comm. (rok: 2021, tom: 264, strony: 107933), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.cpc.2021.107933 - link to the publication
  6. Geminal-based electronic structure methods in quantum chemistry. Toward a geminal model chemistry
    Authors:
    P. Tecmer, K. Boguslawski
    Academic press:
    Phys. Chem. Chem. Phys. (Perspective) (rok: 2022, tom: 24, strony: 23026-23048), Wydawca: RSC
    Status:
    Published
    DOI:
    10.1039/D2CP02528K - link to the publication
  7. Resolving the π-assisted U–N σf-bond formation using quantum information theory
    Authors:
    A. Leszczyk, T. Domme, P. Tecmer, D. Kędziera, K. Boguslawski
    Academic press:
    Phys. Chem. Chem. Phys. (rok: 2022, tom: 24, strony: 21296-21307), Wydawca: RSC
    Status:
    Published
    DOI:
    10.1039/D2CP03377A - link to the publication
  8. Geminal-based electronic structure methods in quantum chemistry. Toward a geminal model chemistry
    Authors:
    P. Tecmer, K. Boguslawski
    Academic press:
    Phys. Chem. Chem. Phys. (Perspective) (rok: 2022, tom: 24, strony: 23026-23048), Wydawca: RSC
    Status:
    Published
    DOI:
    10.1039/D2CP02528K - link to the publication
  9. Diffuse Basis Functions for Relativistic s and d Block Gaussian Basis Sets
    Authors:
    K. Dyall, P. Tecmer, A. Sunaga
    Academic press:
    J. Chem. Theory Comput. (rok: 2022, tom: 19, strony: 198–210), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jctc.2c01050 - link to the publication
  10. PyBEST: Improved functionality and enhanced performance
    Authors:
    K. Boguslawski, F. Brzęk, R. Chakraborty, K. Cieślak, S. Jahani, A. Leszczyk, A. Nowak, E. Sujkowski, J. Świerczyński, S. Ahmadkhani, D. Kędziera, M. H. Kriebel, P. Sz. Żuchowski, P. Tecmer
    Academic press:
    Comput. Phys. Commun. (rok: 2024, tom: 297, strony: 109049), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.cpc.2023.109049 - link to the publication
  11. Multi-reference ab initio calculations of Hg spectral data and analysis of magic and zero-magic wavelengths
    Authors:
    A. Gogyan, P. Tecmer, M. Zawada
    Academic press:
    Opt. Express (rok: 2021, tom: 29, strony: 8654-8665), Wydawca: OSA
    Status:
    Published
    DOI:
    10.1364/OE.416106 - link to the publication
  12. Diffuse Basis Functions for Relativistic s and d Block Gaussian Basis Sets
    Authors:
    K. Dyall, P. Tecmer, A. Sunaga
    Academic press:
    J. Chem. Theory Comput. (rok: 2022, tom: 19, strony: 198–210), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jctc.2c01050 - link to the publication
  13. Reexamination of the ground-state Born-Oppenheimer Yb2 potential
    Authors:
    G. Visentin, A. Buchachenko, P. Tecmer
    Academic press:
    Phys. Rev. B (rok: 2021, tom: 104, strony: 52807), Wydawca: APS
    Status:
    Published
    DOI:
    10.1103/physreva.104.052807 - link to the publication
  14. Pythonic Black-box Electronic Structure Tool (PyBEST). An open-source Python platform for electronic structure calculations at the interface between chemistry and physics
    Authors:
    . Boguslawski, A. Leszczyk. A. Nowak, F. Brzęk, P. S. Żuchowski, D. Kędziera, P. Tecmer
    Academic press:
    Comp. Phys. Comm. (rok: 2021, tom: 264, strony: 107933), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.cpc.2021.107933 - link to the publication
  15. Multi-reference ab initio calculations of Hg spectral data and analysis of magic and zero-magic wavelengths
    Authors:
    A. Gogyan, P. Tecmer, M. Zawada
    Academic press:
    Opt. Express (rok: 2021, tom: 29, strony: 8654-8665), Wydawca: OSA
    Status:
    Published
    DOI:
    10.1364/OE.416106 - link to the publication
  16. Static Embedding with Pair Coupled Cluster Doubles Based Methods
    Authors:
    R. Chakraborty, K. Boguslawski, and P. Tecmer
    Academic press:
    Phys. Chem. Chem. Phys. (rok: 2023, tom: 25, strony: 25377-25388), Wydawca: RSC
    Status:
    Published
    DOI:
    10.1039/D3CP02502K - link to the publication
  17. Pythonic Black-box Electronic Structure Tool (PyBEST). An open-source Python platform for electronic structure calculations at the interface between chemistry and physics
    Authors:
    . Boguslawski, A. Leszczyk. A. Nowak, F. Brzęk, P. S. Żuchowski, D. Kędziera, P. Tecmer
    Academic press:
    Comp. Phys. Comm. (rok: 2021, tom: 264, strony: 107933), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.cpc.2021.107933 - link to the publication
  18. Resolving the π-assisted U–N σf-bond formation using quantum information theory
    Authors:
    A. Leszczyk, T. Domme, P. Tecmer, D. Kędziera, K. Boguslawski
    Academic press:
    Phys. Chem. Chem. Phys. (rok: 2022, tom: 24, strony: 21296-21307), Wydawca: RSC
    Status:
    Published
    DOI:
    10.1039/D2CP03377A - link to the publication

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