Projects funded by the NCN
Development of a novel variational method for computing electronic excitations based on short-range density functionals.
2012/05/B/ST4/01200
Keywords:
excitation energies electronic structure methods density functional theory
Descriptors:
- ST4_15: Colloid chemistry
Panel:
ST4 - Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development
Host institution :
Politechnika Łódzka, Wydział Fizyki Technicznej, Informatyki i Matematyki Stosowanej
woj. łódzkie
Principal investigator (from the host institution):
Number of co-investigators in the project: 2
Call: OPUS 3 - announced on 2012-03-15
Amount awarded: 110 500 PLN
Project start date (Y-m-d): 2013-02-06
Project end date (Y-m-d): 2015-02-05
Project duration:: 24 months (the same as in the proposal)
Project status: Project settled
Information in the final report
- Publication in academic press/journals (2)
- Ensemble density variational methods with self- and ghost-interaction-corrected functionalsAuthors:Ewa Pastorczak, Katarzyna PernalAcademic press:The Journal of Chemical Physics (rok: 2014, tom: 140, strony: 18A514), Wydawca: American Institute of PhysicsStatus:PublishedDOI:10.1063/1.4866998 - link to the publication
- Calculation of electronic excited states of molecules using the Helmholtz free-energy minimum principleAuthors:E. Pastorczak, N. I. Gidopoulos, K. PernalAcademic press:Physical Review A (rok: 2013, tom: 87, strony: 62501), Wydawca: American Physical SocietyStatus:PublishedDOI:10.1103/PhysRevA.87.062501 - link to the publication