0437212 - ÚFCH JH 2015 RIV GB eng J - Článek v odborném periodiku
Čurík, Roman - Šulc, M.
Towards efficient ab initio calculations of electron scattering by polyatomic molecules: III. Modelling correlation-polarization interactions.
Journal of Physics B-Atomic Molecular and Optical Physics. Roč. 43, č. 17 (2010), s. 175205. ISSN 0953-4075. E-ISSN 1361-6455
Grant CEP: GA MŠMT(CZ) OC10046; GA MŠMT OC09079; GA AV ČR KJB400400803; GA ČR GA202/08/0631
Výzkumný záměr: CEZ:AV0Z40400503
Klíčová slova: Ab initio calculations * Commonly used * DFT potential
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 1.902, rok: 2010 ; AIS: 0.682, rok: 2010
DOI: https://doi.org/10.1088/0953-4075/43/17/175205

We explore an implementation of correlation-polarization interactions for electron scattering by polyatomic molecules. The short-range correlation is approximated by local and nonlocal density functional theory (DFT) models commonly used in quantum chemistry and solid-state physics. The long-range polarization is represented by general full tensor components. Furthermore, we propose a robust and stable technique to calculate momentum-space matrix elements of such a composite potential. The quality of several selected DFT potentials is tested by elastic scattering calculations for a class of small hydrocarbon molecules represented by propane and cyclopropane.
Trvalý link: http://hdl.handle.net/11104/0240766