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Density-dependent exchange-correlation functionals derived form highly accurate ab initio calculations.

2012/05/N/ST4/02079

Keywords:

quantum chemistry electron correlation density functional theory DFT coupled claster method atomic and molecular physics many body perturtabion theory many electron systems exchange correlation functionals exchange correlation 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: PRELUDIUM 3 - announced on 2012-03-15

Amount awarded: 54 600 PLN

Project start date (Y-m-d): 2013-02-19

Project end date (Y-m-d): 2014-12-18

Project duration:: 22 months (the same as in the proposal)

Project status: Project settled

Information in the final report

  • Publication in academic press/journals (5)
  1. Density-dependent exchange-correlation potentials derived from highly accurate ab initio calculations.
    Authors:
    Szymon Śmiga, Adam Buksztel, Ireneusz Grabowki
    Academic press:
    Advances in Quantum Chemistry (rok: 2014, tom: 68, strony: 125-151), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/B978-0-12-800536-1.00007-1 - link to the publication
  2. Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential method.
    Authors:
    I. Grabowski, Eduardo Fabiano, S. Śmiga, A. Buksztel, Andrew M. Teale,, Fabio Della Sala
    Academic press:
    J. Chem. Phys. (rok: 2014, tom: 141, strony: 024113-1-024113-12), Wydawca: American Institute of Physics (AIP)
    Status:
    Published
    DOI:
    10.1063/1.4887097 - link to the publication
  3. A Density Difference Based Analysis of Orbital-Dependent Exchange-Correlation Functionals
    Authors:
    I. Grabowski, Andrew M. Teale, Eduardo Fabiano, Sz. Śmiga, A. Buksztel, Fabio Della Sala
    Academic press:
    Molecular Physics (rok: 2014, tom: 112, strony: 700-710), Wydawca: Taylor & Francis
    Status:
    Published
    DOI:
    10.1080/00268976.2013.854424 - link to the publication
  4. OEP Orbitals as a Reference for Ab Initio Many-Body Calculations
    Authors:
    Adam Buksztel, Szymon Śmiga, Ireneusz Grabowki
    Academic press:
    Advances in Quantum Chemistry (rok: 2014, tom: 68, strony: 105-123), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/B978-0-12-800536-1.00006-X - link to the publication
  5. Subsystem density functional theory calculations using meta generalized gradient approximation exchange-correlation functionals
    Authors:
    Szymon Śmiga, Eduardo Fabiano, Savio Laricchia, Lucian A. Constantin, Fabio Della Sala
    Academic press:
    J. Chem. Phys. (rok: 2015, tom: 142, strony: 154121-1 - 154121-11), Wydawca: American Institute of Physics (AIP)
    Status:
    Published
    DOI:
    10.1063/1.4917257 - link to the publication

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