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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Development of a new class of hybrid functionals within density functional theory.

2020/37/B/ST4/02713

Keywords:

exchange-correlation functionals range-separated hybrid functionals exchange-correlation hole electron correlation density functional theory DFT semi-local functional exact exchange coupled-cluster methods atomic and molecular physics many-body perturbation theory

Descriptors:

  • ST4_4: Theoretical and computational chemistry

Panel:

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

Host institution :

Uniwersytet Mikołaja Kopernika w Toruniu, Wydział Fizyki, Astronomii i Informatyki Stosowanej

woj.

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr Szymon Filip Śmiga 

Number of co-investigators in the project: 3

Call: OPUS 19 - announced on 2020-03-16

Amount awarded: 335 760 PLN

Project start date (Y-m-d): 2021-01-22

Project end date (Y-m-d): 2025-01-21

Project duration:: 48 months (the same as in the proposal)

Project status: Project completed

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.

Information in the final report

  • Publication in academic press/journals (23)
  1. Physically meaningful solutions of optimized effective potential equations in a finite basis set within KS-DFT framework
    Authors:
    Aditi Singh, Vignesh Balaji Kumar, Ireneusz Grabowski, Szymon Śmiga
    Academic press:
    Advances in Quantum Chemistry (rok: 2023, ), Wydawca: Elsevier
    Status:
    Accepted for publication
    DOI:
    10.​1016/​bs.​aiq.​2023.​01.​003 - link to the publication
  2. Self-Consistent Implementation of Kohn–Sham Adiabatic Connection Models with Improved Treatment of the Strong-Interaction Limit
    Authors:
    Szymon Śmiga, Fabio Della Sala, Paola Gori-Giorgi, Eduardo Fabiano
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2022, tom: 18, strony: 5936–5947), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.2c00352 - link to the publication
  3. Accurate density functional made more versatile
    Authors:
    Subrata Jana, Sushant Kumar Behera, Szymon Śmiga, Lucian A. Constantin, Prasanjit Samal
    Academic press:
    The Journal of Chemical Physics (rok: 2021, tom: 155, strony: 9), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/5.0051331 - link to the publication
  4. Improving the applicability of the Pauli kinetic energy density based semilocal functional for solids
    Authors:
    Subrata Jana, Sushant Kumar Behera, Szymon Śmiga, Lucian A. Constantin, Prasanjit Samal
    Academic press:
    New Journal of Physics (rok: 2021, tom: 23, strony: 16), Wydawca: IOP Publishing
    Status:
    Published
    DOI:
    10.1088/1367-2630/abfd4d - link to the publication
  5. Benchmark test of a dispersion corrected revised Tao–Mo semilocal functional for thermochemistry, kinetics, and noncovalent interactions of molecules and solids
    Authors:
    Subrata Jana, Hemanadhan Myneni, Szymon Śmiga, Lucian A. Constantin, Prasanjit Samal
    Academic press:
    The Journal of Chemical Physics (rok: 2021, tom: 155, strony: 45672), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/5.0060538 - link to the publication
  6. Gaussian expansion of Yukawa non-local kinetic energyfunctionals: Application to metal clusters
    Authors:
    Fulvio Sarcinella, Szymon Śmiga, Fabio Della Sala, Eduardo Fabiano
    Academic press:
    International Journal of Quantum Chemistry (rok: 2023, tom: 123, strony: e27188), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/qua.27188 - link to the publication
  7. Benchmark test of a dispersion corrected revised Tao–Mo semilocal functional for thermochemistry, kinetics, and noncovalent interactions of molecules and solids
    Authors:
    Subrata Jana, Hemanadhan Myneni, Szymon Śmiga, Lucian A. Constantin, Prasanjit Samal
    Academic press:
    The Journal of Chemical Physics (rok: 2021, tom: 155, strony: 45672), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/5.0060538 - link to the publication
  8. Plasmon Couplings from Subsystem Time-Dependent Density Functional Theory
    Authors:
    Giulia Giannone, Szymon Śmiga, Stefania D'Agostino, Eduardo Fabiano, Fabio Della Sala
    Academic press:
    The Journal of Physical Chemistry A (rok: 2021, tom: 125, strony: 7246-7259), Wydawca: CS Publications
    Status:
    Published
    DOI:
    10.1021/acs.jpca.1c05384 - link to the publication
  9. Accurate density functional made more versatile
    Authors:
    Subrata Jana, Sushant Kumar Behera, Szymon Śmiga, Lucian A. Constantin, Prasanjit Samal
    Academic press:
    The Journal of Chemical Physics (rok: 2021, tom: 155, strony: 9), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/5.0051331 - link to the publication
  10. Accurate density functional made more versatile
    Authors:
    Subrata Jana, Sushant Kumar Behera, Szymon Śmiga, Lucian A. Constantin, Prasanjit Samal
    Academic press:
    The Journal of Chemical Physics (rok: 2021, tom: 155, strony: 9), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/5.0051331 - link to the publication
  11. Adiabatic connection interaction strength interpolation method made accurate for the uniform electron gas
    Authors:
    Lucian A. Constantin, Subrata Jana, Szymon Śmiga, Fabio Della Sala
    Academic press:
    The Journal of Chemical Physics (rok: 2023, tom: 159, strony: 244111), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/5.0178800 - link to the publication
  12. Solid-state performance of a meta- GGA screened hybrid density functional constructed from Pauli kinetic enhancement factor dependent semilocal exchange hole
    Authors:
    Subrata Jana, Lucian A. Constantin, Szymon Śmiga, Prasanjit Samal
    Academic press:
    The Journal of Chemical Physics (rok: 2022, tom: 157, strony: 024102-1), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/5.0096674 - link to the publication
  13. Benchmark test of a dispersion corrected revised Tao–Mo semilocal functional for thermochemistry, kinetics, and noncovalent interactions of molecules and solids
    Authors:
    Subrata Jana, Hemanadhan Myneni, Szymon Śmiga, Lucian A. Constantin, Prasanjit Samal
    Academic press:
    The Journal of Chemical Physics (rok: 2021, tom: 155, strony: 45672), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/5.0060538 - link to the publication
  14. Improving the applicability of the Pauli kinetic energy density based semilocal functional for solids
    Authors:
    Subrata Jana, Sushant Kumar Behera, Szymon Śmiga, Lucian A. Constantin, Prasanjit Samal
    Academic press:
    New Journal of Physics (rok: 2021, tom: 23, strony: 16), Wydawca: IOP Publishing
    Status:
    Published
    DOI:
    10.1088/1367-2630/abfd4d - link to the publication
  15. Boosting the OEP2-sc method with spin-component scaling
    Authors:
    Sylwia Siecińska , Szymon Śmiga , Ireneusz Grabowski , Fabio Della Sala and Eduardo Fabiano
    Academic press:
    Molecular Physics (rok: 2022, ), Wydawca: Taylor & Francis Group
    Status:
    Published
    DOI:
    10.1080/00268976.2022.2037771 - link to the publication
  16. Plasmon Couplings from Subsystem Time-Dependent Density Functional Theory
    Authors:
    Giulia Giannone, Szymon Śmiga, Stefania D'Agostino, Eduardo Fabiano, Fabio Della Sala
    Academic press:
    The Journal of Physical Chemistry A (rok: 2021, tom: 125, strony: 7246-7259), Wydawca: CS Publications
    Status:
    Published
    DOI:
    10.1021/acs.jpca.1c05384 - link to the publication
  17. Plasmon Couplings from Subsystem Time-Dependent Density Functional Theory
    Authors:
    Giulia Giannone, Szymon Śmiga, Stefania D'Agostino, Eduardo Fabiano, Fabio Della Sala
    Academic press:
    The Journal of Physical Chemistry A (rok: 2021, tom: 125, strony: 7246-7259), Wydawca: CS Publications
    Status:
    Published
    DOI:
    10.1021/acs.jpca.1c05384 - link to the publication
  18. Physically meaningful solutions of optimized effective potential equations in a finite basis set within KS-DFT framework
    Authors:
    Aditi Singh, Vignesh Balaji Kumar, Ireneusz Grabowski, Szymon Śmiga
    Academic press:
    Advances in Quantum Chemistry (rok: 2023, ), Wydawca: Elsevier
    Status:
    Accepted for publication
    DOI:
    10.​1016/​bs.​aiq.​2023.​01.​003 - link to the publication
  19. Self-Consistent Implementation of Kohn–Sham Adiabatic Connection Models with Improved Treatment of the Strong-Interaction Limit
    Authors:
    Szymon Śmiga, Fabio Della Sala, Paola Gori-Giorgi, Eduardo Fabiano
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2022, tom: 18, strony: 5936–5947), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.2c00352 - link to the publication
  20. Improving the applicability of the Pauli kinetic energy density based semilocal functional for solids
    Authors:
    Subrata Jana, Sushant Kumar Behera, Szymon Śmiga, Lucian A. Constantin, Prasanjit Samal
    Academic press:
    New Journal of Physics (rok: 2021, tom: 23, strony: 16), Wydawca: IOP Publishing
    Status:
    Published
    DOI:
    10.1088/1367-2630/abfd4d - link to the publication
  21. Boosting the OEP2-sc method with spin-component scaling
    Authors:
    Sylwia Siecińska , Szymon Śmiga , Ireneusz Grabowski , Fabio Della Sala and Eduardo Fabiano
    Academic press:
    Molecular Physics (rok: 2022, ), Wydawca: Taylor & Francis Group
    Status:
    Published
    DOI:
    10.1080/00268976.2022.2037771 - link to the publication
  22. Solid-state performance of a meta- GGA screened hybrid density functional constructed from Pauli kinetic enhancement factor dependent semilocal exchange hole
    Authors:
    Subrata Jana, Lucian A. Constantin, Szymon Śmiga, Prasanjit Samal
    Academic press:
    The Journal of Chemical Physics (rok: 2022, tom: 157, strony: 024102-1), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/5.0096674 - link to the publication
  23. Boosting the OEP2-sc method with spin-component scaling
    Authors:
    Sylwia Siecińska , Szymon Śmiga , Ireneusz Grabowski , Fabio Della Sala and Eduardo Fabiano
    Academic press:
    Molecular Physics (rok: 2022, ), Wydawca: Taylor & Francis Group
    Status:
    Published
    DOI:
    10.1080/00268976.2022.2037771 - link to the publication

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