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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From Coupled Cluster theory to accurate semi-local Kohn-Sham correlationfunctional

2020/39/O/ST4/00005

Keywords:

quantum chemistry electron correlation density functional theory DFT semi local functional exact exchange coupled cluster methods exchange-correlation potentials exchange -correlation functionals many body perturbation theory OEP

Descriptors:

  • ST4_004:
  • ST4_001:

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. kujawsko-pomorskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

prof. Ireneusz Krzysztof Grabowski 

Number of co-investigators in the project: 2

Call: PRELUDIUM BIS 2 - announced on 2020-09-15

Amount awarded: 397 800 PLN

Project start date (Y-m-d): 2021-11-01

Project end date (Y-m-d): 2025-10-31

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

Project status: Pending project

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 (3)
  • Book publications / chapters in book publications (2)
  1. The best DFT functional is the ensemble of functionals
    Authors:
    Yuting Rui, Yuxinxin Chen,Elena Ivanova, Vignesh Balaji Kumar, Szymon Śmiga, Ireneusz Grabowski, Pavlo O. Dral
    Academic press:
    Advanced Science (rok: 2024, tom: 11 (47), strony: 45668), Wydawca: Wiley Open Access
    Status:
    Published
    DOI:
    10.1002/advs.202408239 - link to the publication
  2. A Critical Evaluation of the Hybrid KS DFT Functionals Based on the KS Exchange-Correlation Potentials
    Authors:
    VB Kumar, S Śmiga, I Grabowski
    Academic press:
    The Journal of Physical Chemistry Letters (rok: 2024, tom: 15 (40), strony: 10219-10229), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpclett.4c01979 - link to the publication
  3. 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
    Status:
    Accepted for publication
  1. Physically meaningful solutions of optimized effective potential equations in a finite basis set within KS-DFT framework
    Authors:
    Singh, Aditi; Kumar, Vignesh Balaji; Grabowski, Ireneusz; Śmiga, Szymon
    Book:
    Advances in Quantum Chemistry (rok: 2023, tom: 87, strony: 297-317), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/bs.aiq.2023.01.003 - link to the publication
  2. Physically meaningful solutions of optimized effective potential equations in a finite basis set within KS-DFT framework
    Authors:
    Singh, Aditi; Kumar, Vignesh Balaji; Grabowski, Ireneusz; Śmiga, Szymon
    Book:
    Advances in Quantum Chemistry (rok: 2023, tom: 87, strony: 297-317), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/bs.aiq.2023.01.003 - link to the publication

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