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

2016/21/D/ST4/00903

Keywords

Descriptors

  • ST4_15: Chemia teoretyczna i obliczeniowa

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

Voivodeship: 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
2017-01-17
Project end date
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. Laptop. Cost: 10 000 PLN
  2. server obliczenionwy wysokiej wydajności. Cost: 80 000 PLN

Information in the final report

Publication in academic press/journals (9)

  1. 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 (year: 2017, volume: 95, pages: 8), Publisher: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevB.95.115153 – link to the publication

  2. 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 (year: 2017, volume: 19, pages: 30249-30260), Publisher: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/C7CP06417A – link to the publication

  3. 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 (year: 2017, volume: 146, pages: 10), Publisher: American Institute of Physics (AIP)
    Status:
    Published
    DOI:
    10.1063/1.4975092 – 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. (year: 2018, volume: 14, pages: 4780-4790), Publisher: 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 (year: 2018, volume: 76, pages: 279-293), Publisher: ELSEVIER ACADEMIC PRESS INC
    Status:
    Published
    DOI:
    10.1016/bs.aiq.2017.05.004 – link to the publication

  6. 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 (year: 2020, volume: 17, pages: 804-817), Publisher: ACS Publications
    Status:
    Published
    DOI:
    10.1021/acs.jctc.0c00966 – link to the publication

  7. 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 (year: 2020, volume: 22, pages: 83084), Publisher: IOP Publishing
    Status:
    Published
    DOI:
    10.1088/1367-2630/abaa00 – link to the publication

  8. 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 (year: 2019, volume: 7, pages: 16), Publisher: MDPI AG
    Status:
    Published
    DOI:
    10.3390/computation7040065 – link to the publication

  9. Methods to generate reference total and Pauli kinetic potentials

    Authors:
    Szymon Śmiga, Sylwia Siecińska, and Eduardo Fabiano
    Academic press:
    Physical Review B (year: 2020, volume: 101, pages: 165144), Publisher: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevB.101.165144 – link to the publication

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