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New electron correlation methods for heavy-element chemistry

2015/18/E/ST4/00584

Keywords

Descriptors

  • ST4_15: Chemia teoretyczna i obliczeniowa
  • ST2_7: Fizyka atomowa i molekularna
  • ST2_15: Fizyka ogólna (mechanika kwantowa, kwantowa informacja, zagadnienia interdyscyplinarne, ...)

Panel

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

Host institution

Uniwersytet Mikołaja Kopernika, Wydział Fizyki, Astronomii i Informatyki Stosowanej

Voivodeship: kujawsko-pomorskie

Other projects carried out by the institution »

Principal investigator (from the host institution)

dr hab. Katharina Boguslawski

Number of co-investigators in the project: 5

Call

SONATA BIS 5 – announced on 2015-06-15

Amount awarded
1 557 380 PLN
Project start date
2016-04-01
Project end date
2023-11-30
Project duration
92 months (the same as in the proposal)
Project status
Project settled

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.

Equipment purchased [PL]

  1. Aparatura naukowo-badawcza: Klaster obliczeniowy (2 pcs). Cost: 90 000 PLN
  2. Aparatura naukowo-badawcza: Klaster obliczeniowy z dużą ilością pamięci. Cost: 140 000 PLN
  3. Aparatura naukowo-badawcza: Serwer. Cost: 15 000 PLN
  4. Drukarka. Cost: 1 500 PLN
  5. Headphones.
  6. Klaster obliczeniowy składający się z 6 serwerów, koniecznego wyposażenia łączącego elementy klastra oraz terminala zarządzającego.
  7. Laptop.
  8. Laptop. Cost: 5 000 PLN
  9. Laptop. Cost: 12 000 PLN
  10. Oprogramowanie (Turbomole). Cost: 15 000 PLN

Information in the final report

Publication in academic press/journals (17)

  1. Orbital entanglement and correlation from pCCD-tailored coupled cluster wave functions

    Authors:
    A Nowak, Ö Legeza and K Boguslawski
    Academic press:
    The Journal of Chemical Physics (year: 2021, volume: 154, pages: 84111), Publisher: AIP
    Status:
    Published
    DOI:
    10.1063/5.0038205 – link to the publication

  2. Open-shell extensions to closed-shell pCCD

    Authors:
    K Boguslawski
    Academic press:
    Chemical Communications (year: 2021, volume: 57, pages: 2277–12280), Publisher: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/d1cc04539c – link to the publication

  3. Mixed uranyl and neptunyl cation–cation interaction-driven clusters: structures, energetic stability, and nuclear quadrupole interactions

    Authors:
    P Tecmer, F Schindler, A Leszczyk, K Boguslawski
    Academic press:
    Physical Chemistry Chemical Physics (year: 2020, volume: 22, pages: 10845-10852), Publisher: RSC
    Status:
    Published
    DOI:
    10.1039/d0cp01068e – link to the publication

  4. Pythonic Black-box Electronic Structure Tool (PyBEST). An open-source Python platform for electronic structure calculations at the interface between chemistry and physics

    Authors:
    K Boguslawski, A Leszczyk, A Nowak, F Brzęk, P Sz Żuchowski, D Kędziera, P Tecmer
    Academic press:
    Computer Physics Communications (year: 2021, volume: 264, pages: 107933), Publisher: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.cpc.2021.107933 – link to the publication

  5. Geminal-based electronic structure methods in quantum chemistry. Toward a geminal model chemistry

    Authors:
    P Tecmer, K Boguslawski
    Academic press:
    Physical Chemistry Chemical Physics (year: 2022, volume: 24, pages: 23026), Publisher: RSC
    Status:
    Published
    DOI:
    10.1039/d2cp02528k – link to the publication

  6. Static embedding with pair coupled cluster doubles based methods

    Authors:
    R Chakraborty, K Boguslawski, P Tecmer
    Academic press:
    Physical Chemistry Chemical Physics (year: 2023, volume: 25, pages: 25377), Publisher: RSC
    Status:
    Published
    DOI:
    10.1039/d3cp02502k – link to the publication

  7. 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, MH Kriebel, PSz Żuchowski, P Tecmer
    Academic press:
    Computer Physics Communications (year: 2024, volume: 297, pages: 109049), Publisher: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.cpc.2023.109049 – link to the publication

  8. Resolving the pi-assisted U–N sigma_f-bond formation using quantum information theory

    Authors:
    A Leszczyk, T Dome, P Tecmer, D Kedziera, K Boguslawski
    Academic press:
    Physical Chemistry Chemical Physics (year: 2022, volume: 24, pages: 21296), Publisher: RSC
    Status:
    Published
    DOI:
    10.1039/d2cp03377a – link to the publication

  9. A configuration interaction correction on top of pair coupled cluster doubles

    Authors:
    A Nowak, K Boguslawski
    Academic press:
    Physical Chemistry Chemical Physics (year: 2023, volume: 25, pages: 7289), Publisher: RSC
    Status:
    Published
    DOI:
    10.1039/d2cp05171k – link to the publication

  10. Assessing the accuracy of simplified coupled cluster methods for electronic excited states in f0 actinide compounds

    Authors:
    A Nowak, P Tecmer, K Boguslawski
    Academic press:
    Physical Chemistry Chemical Physics (year: 2019, volume: 21, pages: 19039-19053), Publisher: RSC
    Status:
    Published
    DOI:
    10.1039/C9CP03678D – link to the publication

  11. Targeting excited states in all-trans polyenes with electron-pair states

    Authors:
    K Boguslawski
    Academic press:
    The Journal of Chemical Physics (year: 2016, volume: 145, pages: 234105), Publisher: American Institute of Physics
    Status:
    Published
    DOI:
    10.1063/1.4972053 – link to the publication

  12. Assessing the Accuracy of Tailored Coupled Cluster Methods Corrected by Electronic Wave Functions of Polynomial Cost

    Authors:
    A Leszczyk, M Máté, Ö Legeza, K Boguslawski
    Academic press:
    The Journal of Chemical Theory and Computation (year: 2022, volume: 18, pages: 96-117), Publisher: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jctc.1c00284 – link to the publication

  13. Analysis of two-orbital correlations in wave functions restricted to electron-pair states

    Authors:
    K Boguslawski, P Tecmer, Ö Legeza
    Academic press:
    Physical Review B (year: 2016, volume: 94, pages: 155126), Publisher: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevB.94.155126 – link to the publication

  14. Benchmark of Dynamic Electron Correlation Models for Seniority-Zero Wave Functions and Their Application to Thermochemistry

    Authors:
    K Boguslawski and P Tecmer
    Academic press:
    Journal of chemical theory and computation (year: 2017, volume: 13, pages: 5966-5983), Publisher: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.6b01134 – link to the publication

  15. Elucidating cation–cation interactions in neptunyl dications using multi-reference ab initio theory

    Authors:
    A Łachmańska, P Tecmer, Ö Legeza, K Boguslawski
    Academic press:
    Physical Chemistry Chemical Physics (year: 2019, volume: 21, pages: 744-759), Publisher: RSC
    Status:
    Published
    DOI:
    10.1039/C8CP04267E – link to the publication

  16. Dissecting the cation–cation interaction between two uranyl units

    Authors:
    P Tecmer, SW Hong, K Boguslawski
    Academic press:
    Physical Chemistry Chemical Physics (year: 2016, volume: 18, pages: 18305-18311), Publisher: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/C6CP03542F – link to the publication

  17. On the multi-reference nature of plutonium oxides: PuO22+, PuO2, PuO3 and PuO2(OH)2

    Authors:
    K Boguslawski, F Réal, P Tecmer, C Duperrouzel, ASP Gomes, Ö Legeza, PW Ayers, V Vallet
    Academic press:
    Physical Chemistry Chemical Physics (year: 2017, volume: 19, pages: 4317-4329), Publisher: RSC
    Status:
    Published
    DOI:
    10.1039/C6CP05429C – link to the publication

Book publications / chapters in book publications (2)

  1. New Strategies in Modeling Electronic Structures and Properties with Applications to Actinides

    Authors:
    A Leszczyk, P Tecmer, K Boguslawski
    Book:
    Challenges and Advances in Computational Chemistry and Physics: Transition Metals in Coordination Environments (year: 2019, volume: 29, pages: 121-160), Publisher: Springer, Cham
    Status:
    Published

  2. Relativistic Methods in Computational Quantum Chemistry

    Authors:
    P Tecmer, K Boguslawski, D Kędziera
    Book:
    Handbook of Computational Chemistry (year: 2016, volume: 2, pages: 885-926), Publisher: Springer Link
    Status:
    Published

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Graphic design and implementation: Jakub Piotrowski