Projects funded by the NCN
Inexpensive and accurate modeling of heavy-element chemistry using geminal-based methods in combination with CI theory
2019/33/N/ST4/01880
Keywords:
Quantum Chemistry Method Development Electron Correlation Effects Actinides Coupled Cluster Theory Configural Interaction Method Electronic Structure Geminal-based Methods.
Descriptors:
- ST4_4: Theoretical and computational chemistry
- ST2_7: Atomic and molecular physics
- ST4_1: Physical chemistry, chemical physics
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.
Principal investigator (from the host institution):
Number of co-investigators in the project: 2
Call: PRELUDIUM 17 - announced on 2019-03-15
Amount awarded: 80 780 PLN
Project start date (Y-m-d): 2020-03-02
Project end date (Y-m-d): 2022-03-01
Project duration:: 24 months (the same as in the proposal)
Project status: Project settled
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 (2)
- Pythonic Black-box Electronic Structure Tool (PyBEST). An open-source Python platform for electronic structure calculations at the interface between chemistry and physicsAuthors:Katharina Boguslawski, Aleksandra Leszczyk, Artur Nowak, Filip Brzęk, Piotr Szymon Żuchowski, Dariusz Kędziera, Paweł TecmerAcademic press:Computer Physics Communications (rok: 2021, tom: 264, strony: 107933), Wydawca: North-HollandStatus:PublishedDOI:10.1016/j.cpc.2021.107933 - link to the publication
- A configuration interaction correction on top of pair coupled cluster doublesAuthors:Artur Nowak, Katharina BoguslawskiAcademic press:Physical Chemistry Chemical Physics (rok: 2023, tom: 25, strony: 7289-7301), Wydawca: Royal Society of ChemistryStatus:PublishedDOI:10.1039/D2CP05171K - link to the publication