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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Precisie quantum chemical calculations for light atomic and molecular systems

2011/01/B/ST4/00733

Keywords:

explicitly correlated functions high-precision calculations relativistic and QED effects nonlinear optimization

Descriptors:

  • ST4_15: Colloid chemistry
  • ST2_7: Atomic and molecular physics

Panel:

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

Host institution :

Uniwersytet im. Adama Mickiewicza w Poznaniu, Wydział Chemii

woj. wielkopolskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr Mariusz Puchalski 

Number of co-investigators in the project: 3

Call: OPUS 1 - announced on 2011-03-15

Amount awarded: 169 900 PLN

Project start date (Y-m-d): 2011-12-01

Project end date (Y-m-d): 2014-11-30

Project duration:: 36 months (the same as in the proposal)

Project status: Project settled

Equipment purchased [PL]

  1. zestaw komputerowy - Intel Server, 2 x Intel XEON X5680, SR2600URBRPR, 3x8GB 1333MHz DDR3 (10 000 PLN)

Information in the final report

  • Publication in academic press/journals (9)
  • Book publications / chapters in book publications (1)
  1. Testing quantum electrodynamics in the lowest singlet states of the beryllium atom
    Authors:
    Mariusz Puchalski, Jacek Komasa, Krzysztof Pachucki
    Academic press:
    Physical Review A (rok: 2013, tom: 87, strony: 30502), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevA.87.030502 - link to the publication
  2. High accuracy ab initio studies of electron-densities for the ground state of Be-like atomic systems
    Authors:
    J. Komasa, R. Słupski, K. Jankowski, J. Wasilewski, A. M. Teale
    Academic press:
    Journal of Chemical Physics (rok: 2013, tom: 138, strony: 164306), Wydawca: AIP Publishing LLC
    Status:
    Published
    DOI:
    10.1063/1.4800766 - link to the publication
  3. Isotope shift in a beryllium atom
    Authors:
    Mariusz Puchalski, Krzysztof Pachucki, and Jacek Komasa
    Academic press:
    Physical Review A (rok: 2014, tom: 89, strony: 12506), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevA.89.012506 - link to the publication
  4. Frequency-dependent polarizability of helium including relativistic effects with nuclear recoil terms
    Authors:
    K. Piszczatowski, M. Puchalski, J. Komasa, B. Jeziorski, and K. Szalewicz
    Academic press:
    Physical Review Letters (rok: 2015, tom: 114, strony: 173004), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevLett.114.173004 - link to the publication
  5. Quantum defects at the critical charge
    Authors:
    Jacob Katriel, Gediminas Gaigalas, Mariusz Puchalski
    Academic press:
    Journal of Chemical Physics (rok: 2013, tom: 138, strony: 224305), Wydawca: AIP Publishing LLC
    Status:
    Published
    DOI:
    10.1063/1.4808357 - link to the publication
  6. Ground State Hyperfine Splitting in Li6,7 Atoms and the Nuclear Structure
    Authors:
    Mariusz Puchalski, Krzysztof Pachucki
    Academic press:
    Physical Review Letters (rok: 2013, tom: 111, strony: 243001), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevLett.111.243001 - link to the publication
  7. Quantum Electrodynamics Corrections to the 2P Fine Splitting in Li
    Authors:
    Mariusz Puchalski and Krzysztof Pachucki
    Academic press:
    Physical Review Letters (rok: 2014, tom: 113, strony: 73004), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevLett.113.073004 - link to the publication
  8. D1 and D2 lines in 6Li and 7Li including QED effects
    Authors:
    Mariusz Puchalski, Dariusz Kędziera, Krzysztof Pachucki
    Academic press:
    Physical Review A (rok: 2013, tom: 87, strony: 32503), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevA.87.032503 - link to the publication
  9. Ground-state hyperfine splitting in the Be+ ion
    Authors:
    Mariusz Puchalski, Krzysztof Pachucki
    Academic press:
    Physical Review A (rok: 2014, tom: 89, strony: 32510), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevA.89.032510 - link to the publication
  1. Convergence of explicitly correlated Gaussian wave functions
    Authors:
    Piotr Kopta, Tomasz Piontek, Krzysztof Kurowski, Mariusz Puchalski, Jacek Komasa
    Book:
    Lecture Notes in Computer Science, eScience on Distributed Computing Infrastructure Achievements of PLGrid Plus Domain-Specific Services and Tools (rok: 2014, tom: 8500, strony: 459-474), Wydawca: Springer
    Status:
    Published

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