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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Theory of relativistic and quantum electrodynamics effects for the prediction of dielectric and refractive properties of atomic gases

2017/27/B/ST4/02739

Keywords:

relativistic effects QED effects dielectric properties of gases refractive properties of gases

Descriptors:

  • ST4_15: Colloid chemistry

Panel:

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

Host institution :

Uniwersytet Warszawski, Wydział Chemii

woj. mazowieckie

Other projects carried out by the institution 

Principal investigator (from the host institution):

prof. Bogumił Jeziorski 

Number of co-investigators in the project: 5

Call: OPUS 14 - announced on 2017-09-15

Amount awarded: 979 200 PLN

Project start date (Y-m-d): 2018-06-29

Project end date (Y-m-d): 2022-12-28

Project duration:: 54 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. Sprzet komputerowy (8 szt.) (240 000 PLN)

Information in the final report

  • Publication in academic press/journals (17)
  1. Collision-induced three-body polarizability of helium
    Authors:
    Jakub Lang, Michał Przybytek, Michał Lesiuk, and Bogumił Jeziorski
    Academic press:
    Journal of Chemical Physics (rok: 2023, tom: 158, strony: 114303 (14 stron)), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/5.0137879 - link to the publication
  2. Efficient Singular-Value Decomposition of the Coupled-Cluster Triple Excitation Amplitudes
    Authors:
    Michał Lesiuk
    Academic press:
    Journal of Computational Chemistry (rok: 2019, tom: 40, strony: 1319–1332), Wydawca: Wiley Periodicals, Inc.
    Status:
    Published
    DOI:
    10.1002/jcc.25788 - link to the publication
  3. How competitive are expansions in orbital products with explicitly correlated expansions for helium dimer?
    Authors:
    Krzysztof Szalewicz, Wojciech Cencek, Bogumił Jeziorski, Konrad Patkowski, Michał Przybytek
    Academic press:
    Advances in Quantum Chemistry (rok: 2023, tom: 87, strony: (32 strony)), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/bs.aiq.2023.03.007 - link to the publication
  4. Implementation of the Coupled-Cluster Method with Single, Double, and Triple Excitations using Tensor Decompositions
    Authors:
    Michał Lesiuk
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2020, tom: 16, strony: 453-467), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.9b00985 - link to the publication
  5. Physical mechanisms of intermolecular interactions from symmetry-adapted perturbation theory
    Authors:
    Krzysztof Szalewicz, Bogumił Jeziorski
    Academic press:
    Journal of Molecular Modeling (rok: 2022, tom: 28, strony: 273-301), Wydawca: Springer
    Status:
    Published
    DOI:
    10.1007/s00894-022-05190-z - link to the publication
  6. QED calculation of the dipole polarizability of helium atom
    Authors:
    Mariusz Puchalski, Krzysztof Szalewicz, Michał Lesiuk, and Bogumił Jeziorski
    Academic press:
    Physical Review A (rok: 2020, tom: 101, strony: 022505 (13 stron)), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevA.101.022505 - link to the publication
  7. Size consistency and counterpoise correction in explicitly correlated calculations of interaction energies and interaction-induced properties
    Authors:
    Michał Lesiuk and Bogumił Jeziorski
    Academic press:
    Physical Review A (rok: 2019, tom: 99, strony: 032712 (10 stron)), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevA.99.032712 - link to the publication
  8. Theoretical determination of polarizability and magnetic susceptibility of neon
    Authors:
    Michał Lesiuk , Michał Przybytek , Bogumił Jeziorski
    Academic press:
    Physical Review A (rok: 2020, tom: 102, strony: 052816 (12 stron)), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevA.102.052816 - link to the publication
  9. First-principles calculation of the frequency-dependent dipole polarizability of argon
    Authors:
    Michał Lesiuk and Bogumił Jeziorski
    Academic press:
    Physical Review A (rok: 2023, tom: 107, strony: 042805 (12 stron)), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevA.107.042805 - link to the publication
  10. Second virial coefficients for 4He and 3He from an accurate relativistic interaction potential
    Authors:
    P. Czachorowski, M Przybytek, M Lesiuk, M Puchalski, B Jeziorski
    Academic press:
    Physical Review A (rok: 2020, tom: 102, strony: 042810 (12 stron)), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevA.102.042810 - link to the publication
  11. A straightforward a posteriori method for reduction of density-fitting error in coupled-cluster calculations
    Authors:
    Michał Lesiuk
    Academic press:
    Journal of Chemical Physics (rok: 2020, tom: 152, strony: 044104 (5 stron)), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/1.5129883 - link to the publication
  12. Complete Basis Set Extrapolation of Electronic Correlation Energies Using the Riemann Zeta Function
    Authors:
    Michał Lesiuk and Bogumił Jeziorski
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2019, tom: 15, strony: 5398−5403), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.9b00705 - link to the publication
  13. Path-integral calculation of the third dielectric virial coefficient of noble gases.
    Authors:
    Giovanni Garberoglio, Allan H. Harvey, Bogumił Jeziorski
    Academic press:
    The Journal of Chemical Physics (rok: 2021, tom: 155, strony: 234103-1 - 234103-12), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/5.0077684 - link to the publication
  14. Three-body potential and third virial coefficients for helium including relativistic and nuclear-motion effects
    Authors:
    Jakub Lang, Giovanni Garberoglio, Michał Przybytek, Małgorzata Jeziorska and Bogumił Jeziorski
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2023, ), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/D3CP01794J - link to the publication
  15. Relativistic treatment of diamagnetic susceptibility of helium
    Authors:
    Mariusz Puchalski, Michał Lesiuk, Bogumi{\l} Jeziorski
    Academic press:
    Phys. Rev. A (rok: 2023, ), Wydawca: America.n Physical Society
    Status:
    Submitted
    DOI:
    brak - link to the publication
  16. Thermophysical properties of argon gas from improved two-body interaction potential
    Authors:
    Jakub Lang, Michał Przybytek, and Michał Lesiuk
    Academic press:
    Journal of Chemical Physics (rok: 2023, ), Wydawca: AIP Publishing
    Status:
    Submitted
    DOI:
    arXiv:2304.14719v1 - link to the publication
  17. When Gold Is Not Enough: Platinum Standard of Quantum Chemistry with N7 Cost
    Authors:
    Michał Lesiuk
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2022, tom: 18, strony: 6537−6556), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.2c00460 - link to the publication

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