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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Development of accurate density-dependent kinetic energy functionals and potentials using "ab initio" methods.

2016/21/D/ST4/00903

Keywords:

kinetic energy functional and potential density functional theory DFT subsystem DFT orbital-free DFT quantum chemistry functional reconstruction non-additive functionals and potentials

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 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 Szymon Śmiga 

Number of co-investigators in the project: 3

Call: SONATA 11 - announced on 2016-03-15

Amount awarded: 322 050 PLN

Project start date (Y-m-d): 2017-01-17

Project end date (Y-m-d): 2021-01-16

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. server obliczenionwy wysokiej wydajności (80 000 PLN)
  2. Laptop (10 000 PLN)

Information in the final report

  • Publication in academic press/journals (9)
  1. From simple molecules to nanotubes. Reliable predictions of ionization potentials from the ΔMP2-SCS methods
    Authors:
    Szymon Śmiga, Sylwia Siecińska,Ireneusz Grabowski
    Academic press:
    New Journal of Physics (rok: 2020, tom: 22, strony: 83084), Wydawca: IOP Publishing
    Status:
    Published
    DOI:
    10.1088/1367-2630/abaa00 - link to the publication
  2. Jellium-with-gap model applied to semilocal kinetic functionals
    Authors:
    Lucian A. Constantin, Eduardo Fabiano, Szymon Śmiga, and Fabio Della Sala
    Academic press:
    Physical Review B (rok: 2017, tom: 95, strony: 8), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevB.95.115153 - link to the publication
  3. Random-Phase Approximation in Many-Body Noncovalent Systems: Methane in a Dodecahedral Water Cage
    Authors:
    Marcin Modrzejewski, Sirous Yourdkhani, Szymon Śmiga, Jiří Klimeš
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2020, tom: 17, strony: 804-817), Wydawca: ACS Publications
    Status:
    Published
    DOI:
    10.1021/acs.jctc.0c00966 - link to the publication
  4. Spin-Component-Scaled ΔMP2 Parametrization: Toward a Simple and Reliable Method for Ionization Energies
    Authors:
    Szymon Śmiga, Ireneusz Grabowski
    Academic press:
    J. Chem. Theory Comput. (rok: 2018, tom: 14, strony: 4780-4790), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.8b00638 - link to the publication
  5. Density-Based Analysis of Spin-Resolved MP2 Method
    Authors:
    Mateusz Witkowski, Szymon Śmiga, Ireneusz Grabowski
    Academic press:
    Advances in Quantum Chemistry (rok: 2018, tom: 76, strony: 279-293), Wydawca: ELSEVIER ACADEMIC PRESS INC
    Status:
    Published
    DOI:
    10.1016/bs.aiq.2017.05.004 - link to the publication
  6. Laplacian-dependent models of the kinetic energy density: Applications in subsystem density functional theory with meta-generalized gradient approximation functionals
    Authors:
    Szymon Śmiga, Eduardo Fabiano, Lucian A. Constantin, Fabio Della Sala,
    Academic press:
    The Journal of Chemical Physics (rok: 2017, tom: 146, strony: 10), Wydawca: American Institute of Physics (AIP)
    Status:
    Published
    DOI:
    10.1063/1.4975092 - link to the publication
  7. Approximate solution of coupled cluster equations: application to the coupled cluster doubles method and non-covalent interacting systems
    Authors:
    Szymon Śmiga, Eduardo Fabiano,
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2017, tom: 19, strony: 30249-30260), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/C7CP06417A - link to the publication
  8. Methods to generate reference total and Pauli kinetic potentials
    Authors:
    Szymon Śmiga, Sylwia Siecińska, and Eduardo Fabiano
    Academic press:
    Physical Review B (rok: 2020, tom: 101, strony: 165144), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevB.101.165144 - link to the publication
  9. The role of the reduced Laplacian renormalization in the kinetic energy functional development
    Authors:
    Szymon Śmiga, Lucian A. Constantin, Fabio Della Sala, Eduardo Fabiano
    Academic press:
    COMPUTATION (rok: 2019, tom: 7, strony: 16), Wydawca: MDPI AG
    Status:
    Published
    DOI:
    10.3390/computation7040065 - link to the publication

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