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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Unoccupied natural orbitals in Coulombic systems

2018/31/B/ST4/00295

Keywords:

electronic structure of atoms and molecules orbitals electron correlation

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 Szczeciński, Wydział Matematyczno-Fizyczny

woj. zachodniopomorskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

prof. Jerzy Ciosłowski 

Number of co-investigators in the project: 3

Call: OPUS 16 - announced on 2018-09-14

Amount awarded: 541 200 PLN

Project start date (Y-m-d): 2019-06-18

Project end date (Y-m-d): 2023-06-17

Project duration:: 48 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. Dodatkowa pamięć RAM i oprogramowanie dla stacji roboczych i serwera komputerowego (40 000 PLN)

Information in the final report

  • Publication in academic press/journals (12)
  1. Universalities among natural orbitals and occupation numbers pertaining to ground states of two electrons in central potentials
    Authors:
    Jerzy Cioslowski, Filip Prątnicki
    Academic press:
    Journal of Chemical Physics (rok: 2019, tom: 151, strony: 184107), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/1.5123669 - link to the publication
  2. Accuracy Fingerprints of Approximate Electronic Wavefunctions
    Authors:
    Jerzy Cioslowski, Krzysztof Strasburger
    Academic press:
    The Journal of Physical Chemistry Letters (rok: 2023, ), Wydawca: American Chemical Society
    Status:
    Submitted
    DOI:
    brak - link to the publication
  3. Angular-Momentum Extrapolations to the Complete Basis Set Limit: Why and When They Work
    Authors:
    Jerzy Cioslowski, Krzysztof Strasburger
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2021, tom: 17, strony: 3403-3413), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.1c00202 - link to the publication
  4. Errors in Approximate Ionization Energies Due to the One-Electron Space Truncation of the EKT Eigenproblem
    Authors:
    Jerzy Cioslowski
    Academic press:
    Journal of Chemical Physics (rok: 2022, tom: 157, strony: 64109), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/5.0096145 - link to the publication
  5. Uniform description of the helium isoelectronic series down to the critical nuclear charge with explicitly correlated basis sets derived from regularized Krylov sequences
    Authors:
    Jerzy Cioslowski, Filip Prątnicki
    Academic press:
    Journal of Chemical Physics (rok: 2020, tom: 153, strony: 224106), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/5.0029053 - link to the publication
  6. 1-Matrix Functional for Long-Range Interaction Energy of Two Hydrogen Atoms
    Authors:
    Jerzy Cioslowski, Christian Schilling, Rolf Schilling
    Academic press:
    Journal of Chemical Physics (rok: 2023, tom: 158, strony: 84106), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/5.0139897 - link to the publication
  7. Symmetry Equiincidence of Natural Orbitals
    Authors:
    Jerzy Cioslowski, Krzysztof Strasburger
    Academic press:
    The Journal of Physical Chemistry Letters (rok: 2023, tom: 14, strony: 9296-9303), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpclett.3c01738 - link to the publication
  8. A Universal Power Law Governing the Accuracy of Wave Function-Based Electronic Structure Calculations
    Authors:
    Jerzy Cioslowski, Krzysztof Strasburger
    Academic press:
    Journal of Physical Chemistry Letters (rok: 2022, tom: 13, strony: 8055-8061), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpclett.2c01987 - link to the publication
  9. Contactium: A Strongly Correlated Model System
    Authors:
    Jerzy Cioslowski, Berthold-Georg Englert, Martin-Isbjörn Trappe, Jun Hao Hue
    Academic press:
    Journal of Chemical Physics (rok: 2023, tom: 158, strony: 184110), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1063/5.0150523 - link to the publication
  10. Partial-Wave Decomposition of the One-Electron Properties of the LiH Molecule Computed with Explicitly Correlated Basis Sets
    Authors:
    Krzysztof Strasburger, Jerzy Cioslowski
    Academic press:
    Molecular Physics (rok: 2022, tom: 120, strony: e2048107), Wydawca: Taylor & Francis
    Status:
    Published
    DOI:
    10.1080/00268976.2022.2048107 - link to the publication
  11. From Fredholm to Schrödinger via Eikonal: A New Formalism for Revealing Unknown Properties of Natural Orbitals
    Authors:
    Jerzy Cioslowski, Krzysztof Strasburger
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2021, tom: 17, strony: 6918-6933), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.1c00709 - link to the publication
  12. Solitonic natural orbitals in Coulombic systems
    Authors:
    Jerzy Cioslowski, Filip Prątnicki, Krzysztof Strasburger
    Academic press:
    Journal of Chemical Physics (rok: 2022, tom: 156, strony: 34108), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/5.0075986 - link to the publication

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