Efektywny opis korelacji elektronowej w funkcjonałach wymienno-korelacyjnych w Teorii Funkcjonałów Gęstości.
2013/08/T/ST4/00032
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
Principal investigator (from the host institution)
Number of co-investigators in the project: 2
Call
ETIUDA 1 – announced on 2012-12-15
- Amount awarded
- 67 782 PLN
- Project start date
- 2013-10-01
- Project end date
- 2014-09-30
- Project duration
- 12 months (the same as in the proposal)
- Project status
- Project settled
Information in the final report
Publication in academic press/journals (2)
-
Subsystem density functional theory with meta-generalized gradient approximation exchange-correlation functionals
- Authors:
- Szymon Śmiga, Eduardo Fabiano,Savio Laricchia, Lucian A. Constantin,Fabio Della Sala
- Academic press:
- The Journal of Chemical Physics (year: 2015, volume: 142, pages: 154121-12), Publisher: AIP Publishing
- Status:
- Published
- DOI:
- 10.1063/1.4917257 – link to the publication
-
Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential method
- Authors:
- Ireneusz Grabowski, Eduardo Fabiano, Andrew M. Teale, Szymon Śmiga, Adam Buksztel,Fabio Della Sala
- Academic press:
- The Journal of Chemical Physics (year: 2014, volume: 141, pages: 24113), Publisher: AIP Publishing
- Status:
- Published
- DOI:
- 10.1063/1.4887097 – link to the publication