Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

Equipment

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New electron correlation methods for heavy-element chemistry

2015/18/E/ST4/00584

Keywords:

quantum chemistry electron correlation excited states quantum information theory relativistic effects

Descriptors:

  • ST4_15: Colloid chemistry
  • ST2_7: Atomic and molecular physics
  • ST2_15: Metrology and measurement methods

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

woj. 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 (Y-m-d): 2016-04-01

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

Information in the final report

  • Publication in academic press/journals (17)
  • Book publications / chapters in book publications (2)
  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 (rok: 2021, tom: 154, strony: 84111), Wydawca: AIP
    Status:
    Published
    DOI:
    10.1063/5.0038205 - link to the publication
  2. 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 (rok: 2022, tom: 24, strony: 21296), Wydawca: RSC
    Status:
    Published
    DOI:
    10.1039/d2cp03377a - link to the publication
  3. Static embedding with pair coupled cluster doubles based methods
    Authors:
    R Chakraborty, K Boguslawski, P Tecmer
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2023, tom: 25, strony: 25377), Wydawca: RSC
    Status:
    Published
    DOI:
    10.1039/d3cp02502k - link to the publication
  4. Dissecting the cation–cation interaction between two uranyl units
    Authors:
    P Tecmer, SW Hong, K Boguslawski
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2016, tom: 18, strony: 18305-18311), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/C6CP03542F - link to the publication
  5. 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 (rok: 2017, tom: 19, strony: 4317-4329), Wydawca: RSC
    Status:
    Published
    DOI:
    10.1039/C6CP05429C - link to the publication
  6. Targeting excited states in all-trans polyenes with electron-pair states
    Authors:
    K Boguslawski
    Academic press:
    The Journal of Chemical Physics (rok: 2016, tom: 145, strony: 234105), Wydawca: American Institute of Physics
    Status:
    Published
    DOI:
    10.1063/1.4972053 - link to the publication
  7. A configuration interaction correction on top of pair coupled cluster doubles
    Authors:
    A Nowak, K Boguslawski
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2023, tom: 25, strony: 7289), Wydawca: RSC
    Status:
    Published
    DOI:
    10.1039/d2cp05171k - link to the publication
  8. 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 (rok: 2016, tom: 94, strony: 155126), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevB.94.155126 - link to the publication
  9. 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 (rok: 2017, tom: 13, strony: 5966-5983), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.6b01134 - link to the publication
  10. 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 (rok: 2020, tom: 22, strony: 10845-10852), Wydawca: RSC
    Status:
    Published
    DOI:
    10.1039/d0cp01068e - link to the publication
  11. Open-shell extensions to closed-shell pCCD
    Authors:
    K Boguslawski
    Academic press:
    Chemical Communications (rok: 2021, tom: 57, strony: 2277–12280), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/d1cc04539c - link to the publication
  12. 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 (rok: 2021, tom: 264, strony: 107933), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.cpc.2021.107933 - link to the publication
  13. 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 (rok: 2022, tom: 18, strony: 96-117), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jctc.1c00284 - link to the publication
  14. 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 (rok: 2019, tom: 21, strony: 744-759), Wydawca: RSC
    Status:
    Published
    DOI:
    10.1039/C8CP04267E - link to the publication
  15. 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 (rok: 2024, tom: 297, strony: 109049), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.cpc.2023.109049 - link to the publication
  16. 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 (rok: 2019, tom: 21, strony: 19039-19053), Wydawca: RSC
    Status:
    Published
    DOI:
    10.1039/C9CP03678D - link to the publication
  17. Geminal-based electronic structure methods in quantum chemistry. Toward a geminal model chemistry
    Authors:
    P Tecmer, K Boguslawski
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2022, tom: 24, strony: 23026), Wydawca: RSC
    Status:
    Published
    DOI:
    10.1039/d2cp02528k - link to the publication
  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 (rok: 2019, tom: 29, strony: 121-160), Wydawca: Springer, Cham
    Status:
    Published
  2. Relativistic Methods in Computational Quantum Chemistry
    Authors:
    P Tecmer, K Boguslawski, D Kędziera
    Book:
    Handbook of Computational Chemistry (rok: 2016, tom: 2, strony: 885-926), Wydawca: Springer Link
    Status:
    Published

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