Opracowanie i implementacja nowych, hybrydowych funkcjonałów wymienno-korelacyjnych w teorii funkcjonałów gęstości (DFT).
2015/16/T/ST4/00261
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 3 – announced on 2014-12-15
- Amount awarded
- 101 694 PLN
- Project start date
- 2015-10-01
- Project end date
- 2016-09-30
- Project duration
- 12 months (the same as in the proposal)
- Project status
- Project settled
Information in the final report
Publication in academic press/journals (1)
-
Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method
- Authors:
- S. Śmiga, O. Franck, B. Mussard, A. T. Buksztel, I. K. Grabowski, E. Luppi, J. Toulouse
- Academic press:
- Journal of Chemical Physics (year: 2016, volume: 145, pages: od 144102-1 do 144102-12), Publisher: American Institute of Physics
- Status:
- Published
- DOI:
- 10.1063/1.4964319 – link to the publication